tert-butyl N-(1,2,3,4-tetrahydroquinolin-5-yl)carbamate

• ChemBase ID: 244713
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(Nc1c2c(NCCC2)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc2c1CCCN2)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-12-8-4-7-11-10(12)6-5-9-15-11/h4,7-8,15H,5-6,9H2,1-3H3,(H,16,17)
• InChIKey: MMVRSCVUIGOYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-5-yl)carbamate
• Synonyms: tert-butyl N-(1,2,3,4-tetrahydroquinolin-5-yl)carbamate

Database IDs

• MDL Number: MFCD02181065
• PubChem SID: 164300623
• PubChem CID: 4083415

CALCULATED PROPERTIES

• Acid pKa: 13.024186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7907398
• LogD (pH = 7.4): 2.8407645
• Log P: 2.8414423
• Molar Refractivity: 74.4546 cm^3
• Polarizability: 27.280388 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%