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CAS 657397-04-1 Carbamic acid, [(1S)-4-oxo-2-cyclopenten-1-yl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 657397-04-1

Carbamic acid, [(1S)-4-oxo-2-cyclopenten-1-yl]-, 1,1-dimethylethyl ester (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS657397-04-1
  • Purity/Analytical Methods: >99.0%
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657397-04-1 / tert-butyl N-[(1S)-4-oxocyclopent-2-en-1-yl]carbamate

Standard CAS: 657397-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
657397-04-1
Multi CAS
Yes
Molecular Formula
C10H15NO3
Molecular Weight
197.230000
Exact Mass
197.105193
InChI
InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h4-5,7H,6H2,1-3H3,(H,11,13)/t7-/m1/s1
InChIKey
KBNIZHSVECIKLH-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.92
TPSA
55.4

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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