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CAS 1022164-11-9 (3S,4S)-4-amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1022164-11-9

(3S,4S)-4-amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 100mg / 250mg / 1g Out of stock 2 business days Inquiry
  • Product code: starshine_CAS1022164-11-9
  • Purity/Analytical Methods: >99.0%
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1022164-11-9 / (3S,4S)-4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid | DTXSID70333413 | RefChem:289720

Standard CAS: 1022164-11-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022164-11-9
Multi CAS
Yes
Molecular Formula
C10H18N2O4
Molecular Weight
230.260000
Exact Mass
230.126657
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-4-6(8(13)14)7(11)5-12/h6-7H,4-5,11H2,1-3H3,(H,13,14)/t6-,7+/m0/s1
InChIKey
OSQJCAMJAGJCSX-NKWVEPMBSA-N
Synonyms
4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid DTXSID70333413 RefChem:289720 DTXCID80284503 4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.91
TPSA
92.86

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
-2.2
Consensus LogP
-0.56
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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