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CAS 212913-13-8 Carbamic acid, [(2-oxo-5-oxazolidinyl)methyl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 212913-13-8

Carbamic acid, [(2-oxo-5-oxazolidinyl)methyl]-, 1,1-dimethylethyl ester (9CI)

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  • Product code: starshine_CAS212913-13-8
  • Purity/Analytical Methods: >99.0%
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212913-13-8 / tert-butyl N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]carbamate

Standard CAS: 212913-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212913-13-8
Multi CAS
No
Molecular Formula
C9H16N2O4
Molecular Weight
216.230000
Exact Mass
216.111007
SMILES
CC(C)(C)OC(=O)NCC1CNC(=O)O1
InChI
InChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)11-5-6-4-10-7(12)14-6/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)
InChIKey
KBBLJDDYBLDMOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.51
TPSA
76.66

LogP / Solubility

WLOGP
0.62
MLOGP
0.55
XLogP3
0.5
Consensus LogP
0.56
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.6

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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