tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

• ChemBase ID: 244483
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: N1c2c(CC(C1)CNC(=O)OC(C)(C)C)cc(cc2)F
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNc2c(C1)cc(cc2)F
• InChI: InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-10-6-11-7-12(16)4-5-13(11)17-8-10/h4-5,7,10,17H,6,8-9H2,1-3H3,(H,18,19)
• InChIKey: KUMMTDDXNNNQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD23144006
• PubChem SID: 164300393
• PubChem CID: 71757515

CALCULATED PROPERTIES

• Acid pKa: 14.819817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4034357
• LogD (pH = 7.4): 2.4279282
• Log P: 2.4282496
• Molar Refractivity: 77.2108 cm^3
• Polarizability: 28.897131 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.005

Product Information

• Purity: 95%