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CAS 1262409-44-8 Benzyl (cis-4-hydroxypyrrolidin-3-yl)carbamate molecular structure lightbox
CAS RN: 1262409-44-8

Benzyl (cis-4-hydroxypyrrolidin-3-yl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250723 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1262409-44-8
  • Purity/Analytical Methods: >99.0%
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1262409-44-8 / benzyl N-[(3S,4R)-4-hydroxypyrrolidin-3-yl]carbamate

Standard CAS: 1262409-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1262409-44-8
Multi CAS
No
Molecular Formula
C12H16N2O3
Molecular Weight
236.270000
Exact Mass
236.116092
SMILES
C1[C@@H]([C@@H](CN1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H16N2O3/c15-11-7-13-6-10(11)14-12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,13,15H,6-8H2,(H,14,16)/t10-,11+/m0/s1
InChIKey
XFRZHUKQUUVRFG-WDEREUQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.43
TPSA
70.59

LogP / Solubility

WLOGP
0.25
MLOGP
0.22
XLogP3
0.2
Consensus LogP
0.22
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.99

Drug-likeness / Medicinal Chemistry

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

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