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CAS 1420270-95-6 tert-butyl spiro[2.3]hexane-5-ylcarbamate molecular structure lightbox
CAS RN: 1420270-95-6

tert-butyl spiro[2.3]hexane-5-ylcarbamate

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3 package records0 with current stock1 grade group
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Batchno.20250104 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1420270-95-6
  • Purity/Analytical Methods: >99.0%
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1420270-95-6 / tert-butyl N-spiro[2.3]hexan-5-ylcarbamate

Standard CAS: 1420270-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1420270-95-6
Multi CAS
No
Molecular Formula
C11H19NO2
Molecular Weight
197.270000
Exact Mass
197.141579
SMILES
CC(C)(C)OC(=O)NC1CC2(C1)CC2
InChI
InChI=1S/C11H19NO2/c1-10(2,3)14-9(13)12-8-6-11(7-8)4-5-11/h8H,4-7H2,1-3H3,(H,12,13)
InChIKey
VNRBABCQWLWVGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.06
TPSA
38.33

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.18

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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