tert-butyl N-[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamate

• ChemBase ID: 290195
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)C)CO
• Canonical SMILES: OC[C@@H](C(=O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-6(12)7(5-11)10-8(13)14-9(2,3)4/h7,11H,5H2,1-4H3,(H,10,13)/t7-/m0/s1
• InChIKey: FYWDYTKRLCAHLY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamate
• Synonyms: (S)-tert-Butyl (1-hydroxy-3-oxobutan-2-yl)carbamate

Database IDs

• CAS Number: 477191-17-6
• PubChem SID: 180675726
• PubChem CID: 11041841

CALCULATED PROPERTIES

• Acid pKa: 13.465984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19610162
• LogD (pH = 7.4): 0.1961013
• Log P: 0.19610162
• Molar Refractivity: 50.4651 cm^3
• Polarizability: 19.986223 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%