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CAS 101693-27-0 Propanoic acid, 2-(acetyloxy)-, 1,1-diMethylethyl ester, (R)- (9CI) molecular structure lightbox
CAS RN: 101693-27-0

Propanoic acid, 2-(acetyloxy)-, 1,1-diMethylethyl ester, (R)- (9CI)

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  • Product code: starshine_CAS101693-27-0
  • Purity/Analytical Methods: >99.0%
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101693-27-0 / tert-butyl (2R)-2-acetyloxypropanoate

NSC406493 | tert-butyl 2-acetoxypropanoate | SCHEMBL7361092

Standard CAS: 101693-27-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101693-27-0
Multi CAS
Yes
Molecular Formula
C9H16O4
Molecular Weight
188.220000
Exact Mass
188.104859
SMILES
C[C@H](C(=O)OC(C)(C)C)OC(=O)C
InChI
InChI=1S/C9H16O4/c1-6(12-7(2)10)8(11)13-9(3,4)5/h6H,1-5H3/t6-/m1/s1
InChIKey
PHNMHWJIWPTKNO-ZCFIWIBFSA-N
Synonyms
NSC406493 tert-butyl 2-acetoxypropanoate SCHEMBL7361092 NSC-406493 Propanoic acid, 2-(acetyloxy)-, 1,1-dimethylethyl ester, (R)-(9CI)

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.07
TPSA
52.6

LogP / Solubility

WLOGP
1.28
MLOGP
1.12
XLogP3
1.4
Consensus LogP
1.27
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.96

Drug-likeness / Medicinal Chemistry

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

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