1-(3-chloropropyl)pyrrolidine; but-2-enedioic acid

• ChemBase ID: 75725
• Molecular Formular: C11H18ClNO4
• Molecular Mass: 263.71792
• Monoisotopic Mass: 263.09243574
• SMILES: N1(CCCC1)CCCCl.O=C(/C=C/C(=O)O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.ClCCCN1CCCC1
• InChI: InChI=1S/C7H14ClN.C4H4O4/c8-4-3-7-9-5-1-2-6-9;5-3(6)1-2-4(7)8/h1-7H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: NJIZZBHQBTVOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)pyrrolidine; but-2-enedioic acid
• IUPAC Traditional name: 1-(3-chloropropyl)pyrrolidine; butenedioic acid
• Synonyms: 1-(3-Chloropropyl)pyrrolidine maleate

Database IDs

• MDL Number: MFCD09864848
• PubChem SID: 162040643
• PubChem CID: 44118611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0180855
• LogD (pH = 7.4): -0.6157533
• Log P: 1.3204166
• Molar Refractivity: 41.7378 cm^3
• Polarizability: 16.235283 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true