1-{6-methyl-3-[4-(propan-2-yloxy)phenyl]heptyl}pyrrolidine; oxalic acid

• ChemBase ID: 214075
• Molecular Formular: C23H37NO5
• Molecular Mass: 407.54358
• Monoisotopic Mass: 407.26717329
• SMILES: C(=O)(C(=O)O)O.N1(CCC(c2ccc(OC(C)C)cc2)CCC(C)C)CCCC1
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(c1ccc(cc1)OC(C)C)CCN1CCCC1)C
• InChI: InChI=1S/C21H35NO.C2H2O4/c1-17(2)7-8-20(13-16-22-14-5-6-15-22)19-9-11-21(12-10-19)23-18(3)4;3-1(4)2(5)6/h9-12,17-18,20H,5-8,13-16H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: KKAORBKCNJBNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-3-[4-(propan-2-yloxy)phenyl]heptyl}pyrrolidine; oxalic acid
• IUPAC Traditional name: 1-[3-(4-isopropoxyphenyl)-6-methylheptyl]pyrrolidine; oxalic acid

Database IDs

• PubChem SID: 164269985
• PubChem CID: 44667916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1314664
• LogD (pH = 7.4): 3.1490877
• Log P: 5.577126
• Molar Refractivity: 100.0285 cm^3
• Polarizability: 39.40563 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds