tert-butyl N-(3-oxo-2,3-dihydro-1H-inden-1-yl)carbamate

• ChemBase ID: 248516
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(c2c(C(=O)C1)cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(=O)c2c1cccc2
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-11-8-12(16)10-7-5-4-6-9(10)11/h4-7,11H,8H2,1-3H3,(H,15,17)
• InChIKey: CQKDQPYPULKMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-oxo-2,3-dihydro-1H-inden-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-oxo-1,2-dihydroinden-1-yl)carbamate
• Synonyms: tert-butyl N-(3-oxo-2,3-dihydro-1H-inden-1-yl)carbamate

Database IDs

• PubChem SID: 164304426
• PubChem CID: 71758514

CALCULATED PROPERTIES

• Acid pKa: 13.79263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.146868
• LogD (pH = 7.4): 2.1468678
• Log P: 2.146868
• Molar Refractivity: 67.6177 cm^3
• Polarizability: 26.28655 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%