methyl 3-(pyrrolidin-1-yl)propanoate

• ChemBase ID: 71677
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1CN(CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCCC1
• InChI: InChI=1S/C8H15NO2/c1-11-8(10)4-7-9-5-2-3-6-9/h2-7H2,1H3
• InChIKey: JHYKOXJKJHTKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyrrolidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(pyrrolidin-1-yl)propanoate
• Synonyms: Methyl 3-pyrrolidin-1-ylpropanoate; methyl 3-(pyrrolidin-1-yl)propanoate

Database IDs

• CAS Number: 22041-21-0
• MDL Number: MFCD01695467
• PubChem SID: 162037130
• PubChem CID: 89167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.837814
• LogD (pH = 7.4): -1.356969
• Log P: 0.45685703
• Molar Refractivity: 43.0822 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.149

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%