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CAS 1223748-37-5 3a-Hydroxymethyl-hexahydro-cyclopenta[c]pyrrole-2-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1223748-37-5

3a-Hydroxymethyl-hexahydro-cyclopenta[c]pyrrole-2-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250929 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1223748-37-5
  • Purity/Analytical Methods: >99.0%
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1223748-37-5 / tert-butyl 3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

Standard CAS: 1223748-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1223748-37-5
Multi CAS
No
Molecular Formula
C13H23NO3
Molecular Weight
241.330000
Exact Mass
241.167794
SMILES
CC(C)(C)OC(=O)N1CC2CCCC2(C1)CO
InChI
InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-7-10-5-4-6-13(10,8-14)9-15/h10,15H,4-9H2,1-3H3
InChIKey
BBMPPFABSXELKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.67
TPSA
49.77

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

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

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