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CAS 1565781-57-8 Cyclopropanecarboxylic acid,(1R,2S)-2-ethenyl-1-[[[(2S,4R)-4-hydroxy-2-pyrrolidinyl]carbonyl]amino]-,methyl ester HCl molecular structure lightbox
CAS RN: 1565781-57-8

Cyclopropanecarboxylic acid,(1R,2S)-2-ethenyl-1-[[[(2S,4R)-4-hydroxy-2-pyrrolidinyl]carbonyl]amino]-,methyl ester HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 100mg Out of stock 15 business days Inquiry
  • Product code: LINC929601
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1565781-57-8 / trans-methyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

Standard CAS: 1565781-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1565781-57-8
Multi CAS
No
Molecular Formula
C12H19ClN2O4
Molecular Weight
290.740000
Exact Mass
290.103335
SMILES
COC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2)O.Cl
InChI
InChI=1S/C12H18N2O4.ClH/c1-3-7-5-12(7,11(17)18-2)14-10(16)9-4-8(15)6-13-9;/h3,7-9,13,15H,1,4-6H2,2H3,(H,14,16);1H/t7-,8-,9+,12-;/m1./s1
InChIKey
KAZPMVUXKNLERL-GHRKWLBTSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.86
TPSA
87.66

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.55
XLogP3
-0.64
Consensus LogP
-0.61
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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