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CAS 1439896-66-8 tert-Butyl N-{6-oxaspiro[2.5]octan-1-yl}carbamate molecular structure lightbox
CAS RN: 1439896-66-8

tert-Butyl N-{6-oxaspiro[2.5]octan-1-yl}carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1439896-66-8
  • Purity/Analytical Methods: >99.0%
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1439896-66-8 / tert-butyl N-(6-oxaspiro[2.5]octan-2-yl)carbamate

Standard CAS: 1439896-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1439896-66-8
Multi CAS
No
Molecular Formula
C12H21NO3
Molecular Weight
227.300000
Exact Mass
227.152144
SMILES
CC(C)(C)OC(=O)NC1CC12CCOCC2
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-9-8-12(9)4-6-15-7-5-12/h9H,4-8H2,1-3H3,(H,13,14)
InChIKey
IKKMVYIICQQNHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.26
TPSA
47.56

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.6
Consensus LogP
1.84
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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