methyl 3-(pyrrolidin-1-yl)butanoate

• ChemBase ID: 59173
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(C(=O)OC)C(N1CCCC1)C
• Canonical SMILES: COC(=O)CC(N1CCCC1)C
• InChI: InChI=1S/C9H17NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h8H,3-7H2,1-2H3
• InChIKey: CLIFHFGCXTXFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyrrolidin-1-yl)butanoate
• IUPAC Traditional name: methyl 3-(pyrrolidin-1-yl)butanoate
• Synonyms: Methyl 3-pyrrolidin-1-ylbutanoate

Database IDs

• MDL Number: MFCD12132118
• PubChem SID: 162063936
• PubChem CID: 10844903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5088458
• LogD (pH = 7.4): -1.2151167
• Log P: 0.87343204
• Molar Refractivity: 47.501 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false