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CAS 1384264-11-2 tert-Butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate molecular structure lightbox
CAS RN: 1384264-11-2

tert-Butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate

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  • Product code: starshine_CAS1384264-11-2
  • Purity/Analytical Methods: >99.0%
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1384264-11-2 / tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate

Standard CAS: 1384264-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1384264-11-2
Multi CAS
No
Molecular Formula
C10H18N2O3
Molecular Weight
214.260000
Exact Mass
214.131742
SMILES
CC(C)(C)OC(=O)NC1CCN(C1=O)C
InChI
InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)11-7-5-6-12(4)8(7)13/h7H,5-6H2,1-4H3,(H,11,14)
InChIKey
AQTGZJWIZODIFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.41
TPSA
58.64

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.6
Consensus LogP
0.66
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
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)
-3.5

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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