tert-butyl N-(4,4-dimethyl-1-oxopentan-3-yl)carbamate

• ChemBase ID: 806617
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N(C(=O)OC(C)(C)C)C(C(C)(C)C)CC=O
• Canonical SMILES: O=CCC(C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h8-9H,7H2,1-6H3,(H,13,15)
• InChIKey: YQENZVRVJWTMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4,4-dimethyl-1-oxopentan-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4,4-dimethyl-1-oxopentan-3-yl)carbamate
• Synonyms: [2,2-DIMETHYL-1-(2-OXO-ETHYL)-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 892874-26-9

CALCULATED PROPERTIES

• Acid pKa: 14.921842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1050894
• LogD (pH = 7.4): 2.1050894
• Log P: 2.1050894
• Molar Refractivity: 62.4629 cm^3
• Polarizability: 24.81783 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%