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

• ChemBase ID: 292702
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: CC(=O)c1cc2c(CCN(C2)C(=O)OC(C)(C)C)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)C(=O)C)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-11(18)13-6-5-12-7-8-17(10-14(12)9-13)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: XQDUJZWTJFNNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-acetyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 7-acetyl-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 149353-74-2
• PubChem SID: 180678233
• PubChem CID: 70700993

CALCULATED PROPERTIES

• Acid pKa: 16.050997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4123237
• LogD (pH = 7.4): 2.4123237
• Log P: 2.4123237
• Molar Refractivity: 78.0135 cm^3
• Polarizability: 29.961445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%