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CAS 1217457-41-4 (2R,4R)-1-CBZ-4-aMino Pyrrolidine-2-carboxylic acid Methylester-HCl molecular structure lightbox
CAS RN: 1217457-41-4

(2R,4R)-1-CBZ-4-aMino Pyrrolidine-2-carboxylic acid Methylester-HCl

  • Product code: SSC-024386
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1217457-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1217457-41-4 / 1-O-benzyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate;hydrochloride

Standard CAS: 1217457-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217457-41-4
Multi CAS
No
Molecular Formula
C14H19ClN2O4
Molecular Weight
314.760000
Exact Mass
314.103335
SMILES
COC(=O)[C@H]1C[C@H](CN1C(=O)OCC2=CC=CC=C2)N.Cl
InChI
InChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12-;/m1./s1
InChIKey
VLLRSJJKBDFSMT-MNMPKAIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.98
TPSA
81.86

LogP / Solubility

WLOGP
1.32
MLOGP
1.18
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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