(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chlorobenzoate

• ChemBase ID: 189871
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: N12[C@H]([C@@H](COC(=O)c3cc(Cl)ccc3)CCC1)CCCC2
• Canonical SMILES: Clc1cccc(c1)C(=O)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO2/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2/t14-,16+/m1/s1
• InChIKey: RCCAMDAESPSZNB-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chlorobenzoate
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chlorobenzoate

Database IDs

• PubChem SID: 164245781
• PubChem CID: 6985653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70240617
• LogD (pH = 7.4): 2.1453114
• Log P: 4.019864
• Molar Refractivity: 84.8706 cm^3
• Polarizability: 33.256424 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds