tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase ID: 815912
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C11H21NO3/c1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h7-9H,6H2,1-5H3,(H,12,14)/t9-/m0/s1
• InChIKey: RQSBRFZHUKLKNO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
• Synonyms: TERT-BUTYL (S)1-FORMYL-3-METHYLBUTYLCARBAMATE

Database IDs

• CAS Number: 58521-45-2

CALCULATED PROPERTIES

• Acid pKa: 14.047903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.00888
• LogD (pH = 7.4): 2.00888
• Log P: 2.00888
• Molar Refractivity: 58.1185 cm^3
• Polarizability: 22.982286 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%