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CAS 179022-42-5 8-Azabicyclo[3.2.1]octane-3-carboxylic acid, 8-(phenylmethyl)-, methyl ester molecular structure lightbox
CAS RN: 179022-42-5

8-Azabicyclo[3.2.1]octane-3-carboxylic acid, 8-(phenylmethyl)-, methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS179022-42-5
  • Purity/Analytical Methods: >99.0%
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179022-42-5 / methyl 8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate

Standard CAS: 179022-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179022-42-5
Multi CAS
No
Molecular Formula
C16H21NO2
Molecular Weight
259.340000
Exact Mass
259.157229
SMILES
COC(=O)C1CC2CCC(C1)N2CC3=CC=CC=C3
InChI
InChI=1S/C16H21NO2/c1-19-16(18)13-9-14-7-8-15(10-13)17(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKey
BZZQILCSEHKVBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.54
TPSA
29.54

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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