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CAS 1051393-66-8 (1R,2S,5S)-rel-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid molecular structure lightbox
CAS RN: 1051393-66-8

(1R,2S,5S)-rel-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250416 100mg Out of stock Inquiry
Batchno.20260512 250mg Out of stock Inquiry
  • Product code: SSC-006881
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

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Recorded sizes, purity and stock details for CAS 1051393-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1051393-66-8 / (1S,2R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-rel-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid | (1R,2S,5S)-3-(TERT-BUTOXYCARBONYL)-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXYLIC ACID | (1R,2S,5S)-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Standard CAS: 1051393-66-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1051393-66-8
Multi CAS
Yes
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)O
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m1/s1
InChIKey
RTWMQNSZCUYSJJ-PRJMDXOYSA-N
Synonyms
(1R,2S,5S)-rel-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (1R,2S,5S)-3-(TERT-BUTOXYCARBONYL)-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXYLIC ACID (1R,2S,5S)-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid MFCD08460284 (1R,2S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.96
TPSA
66.84

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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