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CAS 1158759-28-4 1-[(tert-butoxy)carbonyl]-3-cyanopyrrolidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1158759-28-4

1-[(tert-butoxy)carbonyl]-3-cyanopyrrolidine-3-carboxylic acid

  • Product code: SSC-015660
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1158759-28-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

1158759-28-4 / 3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

1-[(tert-butoxy)carbonyl]-3-cyanopyrrolidine-3-carboxylic acid | 1-((tert-butoxy)carbonyl)-3-cyanopyrrolidine-3-carboxylic acid | RefChem:418999

Standard CAS: 1158759-28-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158759-28-4
Multi CAS
Yes
Molecular Formula
C11H16N2O4
Molecular Weight
240.260000
Exact Mass
240.111007
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C#N)C(=O)O
InChI
InChI=1S/C11H16N2O4/c1-10(2,3)17-9(16)13-5-4-11(6-12,7-13)8(14)15/h4-5,7H2,1-3H3,(H,14,15)
InChIKey
HCNPLTDBJWRSOX-UHFFFAOYSA-N
Synonyms
1-[(tert-butoxy)carbonyl]-3-cyanopyrrolidine-3-carboxylic acid 1-((tert-butoxy)carbonyl)-3-cyanopyrrolidine-3-carboxylic acid RefChem:418999 858-409-2 MFCD12406590

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.11
TPSA
90.63

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
0.6
Consensus LogP
0.97
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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