1,4-dimethyl 2-(pyrrolidin-1-yl)butanedioate

• ChemBase ID: 121735
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C(CC(=O)OC)(N1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)CC(C(=O)OC)N1CCCC1
• InChI: InChI=1S/C10H17NO4/c1-14-9(12)7-8(10(13)15-2)11-5-3-4-6-11/h8H,3-7H2,1-2H3
• InChIKey: RJQDWVPQOJAKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(pyrrolidin-1-yl)butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-(pyrrolidin-1-yl)butanedioate
• Synonyms: dimethyl 2-(pyrrolidin-1-yl)succinate

Database IDs

• PubChem SID: 162216088
• PubChem CID: 4892838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1441625
• LogD (pH = 7.4): 0.1674089
• Log P: 0.2926907
• Molar Refractivity: 53.6812 cm^3
• Polarizability: 21.539658 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true