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CAS 1179522-58-7 (2R,4S)-3-(tert-butoxycarbonyl)-2-tert-butyl-4-methyloxazolidine-4-carboxylic acid molecular structure lightbox
CAS RN: 1179522-58-7

(2R,4S)-3-(tert-butoxycarbonyl)-2-tert-butyl-4-methyloxazolidine-4-carboxylic acid

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3 package records0 with current stock1 grade group
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Batchno.20250119 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1179522-58-7
  • Purity/Analytical Methods: >99.0%
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1179522-58-7 / (2R,4S)-2-tert-butyl-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

(2R,4S)-3-(TERT-BUTOXYCARBONYL)-2-TERT-BUTYL-4-METHYLOXAZOLIDINE-4-CARBOXYLIC ACID | (2R,4S)-3-(tert-Butoxycarbonyl)-2-(tert-butyl)-4-methyloxazolidine-4-carboxylic acid | starbld0002584

Standard CAS: 1179522-58-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1179522-58-7
Multi CAS
Yes
Molecular Formula
C14H25NO5
Molecular Weight
287.350000
Exact Mass
287.173273
SMILES
C[C@]1(CO[C@@H](N1C(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChI
InChI=1S/C14H25NO5/c1-12(2,3)9-15(11(18)20-13(4,5)6)14(7,8-19-9)10(16)17/h9H,8H2,1-7H3,(H,16,17)/t9-,14+/m1/s1
InChIKey
LDBFQVSYCCMNKF-OTYXRUKQSA-N
Synonyms
(2R,4S)-3-(TERT-BUTOXYCARBONYL)-2-TERT-BUTYL-4-METHYLOXAZOLIDINE-4-CARBOXYLIC ACID (2R,4S)-3-(tert-Butoxycarbonyl)-2-(tert-butyl)-4-methyloxazolidine-4-carboxylic acid starbld0002584 SCHEMBL1172836 LDBFQVSYCCMNKF-OTYXRUKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.31
TPSA
76.07

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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