tert-butyl 6-methoxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 806537
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1cc2c(cc1OC)CCCN2C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-9-5-6-11-10-12(18-4)7-8-13(11)16/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: LPZJUPGMTPKDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-methoxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: TERT-BUTYL 6-METHOXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 121006-53-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.075059
• LogD (pH = 7.4): 3.075059
• Log P: 3.075059
• Molar Refractivity: 73.8399 cm^3
• Polarizability: 28.732933 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%