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CAS 262280-14-8 (1S,2S,4R)-N-BOC-1-AMINO-2-HYDROXYCYCLOPENTANE-4-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 262280-14-8

(1S,2S,4R)-N-BOC-1-AMINO-2-HYDROXYCYCLOPENTANE-4-CARBOXYLIC ACID METHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS262280-14-8
  • Purity/Analytical Methods: >99.0%
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262280-14-8 / methyl (1R,3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

Standard CAS: 262280-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
262280-14-8
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@H](C[C@@H]1O)C(=O)OC
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-8-5-7(6-9(8)14)10(15)17-4/h7-9,14H,5-6H2,1-4H3,(H,13,16)/t7-,8+,9+/m1/s1
InChIKey
SSATZBUCOTXXGA-VGMNWLOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.9
TPSA
84.86

LogP / Solubility

WLOGP
0.82
MLOGP
0.73
XLogP3
0.7
Consensus LogP
0.75
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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