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CAS 1194057-63-0 (2S,4R)-4-BenzyloxycarbonylaMino-2-hydroxyMethyl-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1194057-63-0

(2S,4R)-4-BenzyloxycarbonylaMino-2-hydroxyMethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1194057-63-0
  • Purity/Analytical Methods: >99.0%
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1194057-63-0 / tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-Butyl 4-(((benzyloxy)carbonyl)amino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate | (2R,4R)-tert-Butyl 4-(((benzyloxy)carbonyl)amino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate | (2S,4S)-tert-Butyl 4-(((benzyloxy)carbonyl)amino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Standard CAS: 1194057-63-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1194057-63-0
Multi CAS
Yes
Molecular Formula
C18H26N2O5
Molecular Weight
350.400000
Exact Mass
350.184172
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1CO)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-10-14(9-15(20)11-21)19-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,21H,9-12H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
InChIKey
WPPIPCNSRTXZPI-CABCVRRESA-N
Synonyms
tert-Butyl 4-(((benzyloxy)carbonyl)amino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (2R,4R)-tert-Butyl 4-(((benzyloxy)carbonyl)amino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (2S,4S)-tert-Butyl 4-(((benzyloxy)carbonyl)amino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate SCHEMBL18342378 SB48692

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.98
TPSA
88.1

LogP / Solubility

WLOGP
2.28
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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