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CAS 114364-42-0 hexahydro-2H-cyclopenta[d]oxazol-2-one molecular structure lightbox
CAS RN: 114364-42-0

hexahydro-2H-cyclopenta[d]oxazol-2-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS114364-42-0
  • Purity/Analytical Methods: >99.0%
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114364-42-0 / 3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-one

hexahydro-2H-cyclopenta[d]oxazol-2-one | 3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-one | 2H-Cyclopentoxazol-2-one, hexahydro- (9CI)

Standard CAS: 114364-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114364-42-0
Multi CAS
No
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
SMILES
C1CC2C(C1)OC(=O)N2
InChI
InChI=1S/C6H9NO2/c8-6-7-4-2-1-3-5(4)9-6/h4-5H,1-3H2,(H,7,8)
InChIKey
BYBIMGJXEDBVDP-UHFFFAOYSA-N
Synonyms
hexahydro-2H-cyclopenta[d]oxazol-2-one 3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-2-one 2H-Cyclopentoxazol-2-one, hexahydro- (9CI) MFCD19218341 Hexahydro-2H-cyclopenta[d][1,3]oxazol-2-one

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.04
TPSA
38.33

LogP / Solubility

WLOGP
0.65
MLOGP
0.56
XLogP3
0.7
Consensus LogP
0.64
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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