tert-butyl N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}carbamate

• ChemBase ID: 810388
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N(C(=O)OC(C)(C)C)C[C@@H]1Cc2c(cccc2)CN1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-13-8-11-6-4-5-7-12(11)9-16-13/h4-7,13,16H,8-10H2,1-3H3,(H,17,18)/t13-/m0/s1
• InChIKey: USHPJFZLSLVQET-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethyl]carbamate
• Synonyms: (S)-(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-3-YLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 15.139335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.52599514
• LogD (pH = 7.4): 1.1230664
• Log P: 2.3263638
• Molar Refractivity: 75.1086 cm^3
• Polarizability: 29.593832 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%