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CAS 186466-64-8 Carbamic acid, [(1R)-2-hydroxy-1,2-dimethylpropyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 186466-64-8

Carbamic acid, [(1R)-2-hydroxy-1,2-dimethylpropyl]-, 1,1-dimethylethyl ester

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  • Product code: starshine_CAS186466-64-8
  • Purity/Analytical Methods: >99.0%
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186466-64-8 / tert-butyl N-[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamate

Standard CAS: 186466-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186466-64-8
Multi CAS
No
Molecular Formula
C10H21NO3
Molecular Weight
203.280000
Exact Mass
203.152144
SMILES
C[C@H](C(C)(C)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H21NO3/c1-7(10(5,6)13)11-8(12)14-9(2,3)4/h7,13H,1-6H3,(H,11,12)/t7-/m1/s1
InChIKey
ZBSFLGNSQZRBCS-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.13
TPSA
58.56

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.3
Consensus LogP
1.48
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.77

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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