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CAS 2136867-31-5 (R)-1-((benzyloxy)carbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 2136867-31-5

(R)-1-((benzyloxy)carbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid

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Batchno.20251108 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2136867-31-5
  • Purity/Analytical Methods: >99.0%
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2136867-31-5 / (2R)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

Standard CAS: 2136867-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2136867-31-5
Multi CAS
No
Molecular Formula
C13H13F2NO4
Molecular Weight
285.240000
Exact Mass
285.081264
SMILES
C1[C@@H](N(CC1(F)F)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H13F2NO4/c14-13(15)6-10(11(17)18)16(8-13)12(19)20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)/t10-/m1/s1
InChIKey
ICXGOKDOIFGMDR-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.32
TPSA
66.84

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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