tert-butyl N-ethyl-N-(4-oxopentyl)carbamate

• ChemBase ID: 162578
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: CC(=O)CCCN(CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)CCCC(=O)C
• InChI: InChI=1S/C12H23NO3/c1-6-13(9-7-8-10(2)14)11(15)16-12(3,4)5/h6-9H2,1-5H3
• InChIKey: FCDKSCSEAZAHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-ethyl-N-(4-oxopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-ethyl-N-(4-oxopentyl)carbamate
• Synonyms: Ethyl-(4-oxopentyl)-ethyl-carbamic Acid t-Butyl Ester; ethyl(4-oxopentyl)carbamic Acid 1,1-Dimethylethyl Ester; N-(t-Boc)-N-ethyl-4-oxopentylamine

Database IDs

• CAS Number: 887353-52-8
• PubChem SID: 162256713
• PubChem CID: 29974648

CALCULATED PROPERTIES

• Acid pKa: 19.451647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7804053
• LogD (pH = 7.4): 1.7804053
• Log P: 1.7804053
• Molar Refractivity: 63.5272 cm^3
• Polarizability: 24.81783 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Methanol
• Apperance: Clear Colourless Oil