methyl 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase ID: 282330
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c12C(C(=O)OC)NCCc1c(NC(=O)OC(C)(C)C)ccc2
• Canonical SMILES: COC(=O)C1NCCc2c1cccc2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12-7-5-6-11-10(12)8-9-17-13(11)14(19)21-4/h5-7,13,17H,8-9H2,1-4H3,(H,18,20)
• InChIKey: NIKVNGDRISPHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC Traditional name: methyl 5-[(tert-butoxycarbonyl)amino]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• Synonyms: methyl 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

Database IDs

• MDL Number: MFCD17977209
• PubChem SID: 180667861
• PubChem CID: 50989153

CALCULATED PROPERTIES

• Acid pKa: 13.000616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0596576
• LogD (pH = 7.4): 2.3138473
• Log P: 2.3182778
• Molar Refractivity: 83.5068 cm^3
• Polarizability: 32.13104 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%