1-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]pyrrolidine; oxalic acid

• ChemBase ID: 214422
• Molecular Formular: C21H39NO5
• Molecular Mass: 385.53806
• Monoisotopic Mass: 385.28282335
• SMILES: C(=O)(C(=O)O)O.N1(CCC(C2CC(OCC2)(C)C)CCC(C)C)CCCC1
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCN1CCCC1)C
• InChI: InChI=1S/C19H37NO.C2H2O4/c1-16(2)7-8-17(9-13-20-11-5-6-12-20)18-10-14-21-19(3,4)15-18;3-1(4)2(5)6/h16-18H,5-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: DXEQQCBNRQGYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]pyrrolidine; oxalic acid
• IUPAC Traditional name: 1-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]pyrrolidine; oxalic acid

Database IDs

• PubChem SID: 164270332
• PubChem CID: 52994208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9726757
• LogD (pH = 7.4): 1.8715783
• Log P: 4.433833
• Molar Refractivity: 92.0588 cm^3
• Polarizability: 36.517277 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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