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

• ChemBase ID: 282329
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c12C(C(=O)N)NCCc1c(NC(=O)OC(C)(C)C)ccc2
• Canonical SMILES: O=C(Nc1cccc2c1CCNC2C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-11-6-4-5-10-9(11)7-8-17-12(10)13(16)19/h4-6,12,17H,7-8H2,1-3H3,(H2,16,19)(H,18,20)
• InChIKey: NVESSMAPOXXKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977208
• PubChem SID: 180667860
• PubChem CID: 50986467

CALCULATED PROPERTIES

• Acid pKa: 12.999146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81996745
• LogD (pH = 7.4): 0.8744342
• Log P: 1.3654413
• Molar Refractivity: 80.5599 cm^3
• Polarizability: 30.727842 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%