(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

• ChemBase ID: 116892
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)COC1(C)C
• Canonical SMILES: O=C(N1[C@@H](COC1(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
• InChIKey: XUYBSTJQGVZMSK-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
• Synonyms: (4S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162107165
• PubChem CID: 6932187

CALCULATED PROPERTIES

• Acid pKa: 3.863929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49103
• LogD (pH = 7.4): -2.082403
• Log P: 1.1494503
• Molar Refractivity: 59.2665 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.911

Product Information

• Purity: 95+%