tert-butyl 7-acetamido-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 237750
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)C)c2)OC(C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-11(19)17-14-6-5-12-7-8-18(10-13(12)9-14)15(20)21-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,17,19)
• InChIKey: CQEZDCYIWMTLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-acetamido-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-acetamido-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-butyl 7-acetamido-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Database IDs

• MDL Number: MFCD22375254
• PubChem SID: 164293660
• PubChem CID: 71756000

CALCULATED PROPERTIES

• Acid pKa: 14.264518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0923865
• LogD (pH = 7.4): 2.0923865
• Log P: 2.0923865
• Molar Refractivity: 82.4737 cm^3
• Polarizability: 31.113256 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%