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CAS 1429777-52-5 tert-butyl n-(3-cyanooxolan-3-yl)carbamate molecular structure lightbox
CAS RN: 1429777-52-5

tert-butyl n-(3-cyanooxolan-3-yl)carbamate

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Batchno.20250415 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1429777-52-5
  • Purity/Analytical Methods: >99.0%
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1429777-52-5 / tert-butyl N-(3-cyanooxolan-3-yl)carbamate

Standard CAS: 1429777-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429777-52-5
Multi CAS
No
Molecular Formula
C10H16N2O3
Molecular Weight
212.250000
Exact Mass
212.116092
SMILES
CC(C)(C)OC(=O)NC1(CCOC1)C#N
InChI
InChI=1S/C10H16N2O3/c1-9(2,3)15-8(13)12-10(6-11)4-5-14-7-10/h4-5,7H2,1-3H3,(H,12,13)
InChIKey
BQRYMWAOQMEASJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.15
TPSA
71.35

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
0.6
Consensus LogP
0.95
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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