tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate

• ChemBase ID: 53050
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(NC(C)(C)C=O)OC(C)(C)C
• Canonical SMILES: O=CC(NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)10-9(4,5)6-11/h6H,1-5H3,(H,10,12)
• InChIKey: JXLSDCIHYQAXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate
• Synonyms: tert-Butyl 2-formylpropan-2-ylcarbamate; tert-butyl N-(2-methyl-1-oxopropan-2-yl)carbamate; tert-Butyl (1,1-dimethyl-2-oxoethyl)carbamate

Database IDs

• CAS Number: 109608-77-7
• MDL Number: MFCD09751786
• PubChem SID: 162057813
• PubChem CID: 14578674

CALCULATED PROPERTIES

• Acid pKa: 13.845614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1875358
• LogD (pH = 7.4): 1.1875355
• Log P: 1.1875358
• Molar Refractivity: 49.1582 cm^3
• Polarizability: 19.316612 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%