(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-aminobenzoate hydrochloride

• ChemBase ID: 183937
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(N)ccc3)CCC1)CCCC2.Cl
• Canonical SMILES: Nc1cccc(c1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H24N2O2.ClH/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,1-2,4,6,8-10,12,18H2;1H/t14-,16+;/m0./s1
• InChIKey: MJQHUBWDYAZYCD-KUARMEPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-aminobenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-aminobenzoate hydrochloride

Database IDs

• PubChem SID: 164239847
• PubChem CID: 52993341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73253524
• LogD (pH = 7.4): 0.7095932
• Log P: 2.5868936
• Molar Refractivity: 84.7662 cm^3
• Polarizability: 32.53055 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds