ethyl 3-{[(1-ethylpyrrolidin-2-yl)methyl]amino}propanoate

• ChemBase ID: 264265
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: N1(C(CNCCC(=O)OCC)CCC1)CC
• Canonical SMILES: CCOC(=O)CCNCC1CCCN1CC
• InChI: InChI=1S/C12H24N2O2/c1-3-14-9-5-6-11(14)10-13-8-7-12(15)16-4-2/h11,13H,3-10H2,1-2H3
• InChIKey: ZPTCRPRYBUXBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(1-ethylpyrrolidin-2-yl)methyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-{[(1-ethylpyrrolidin-2-yl)methyl]amino}propanoate
• Synonyms: ethyl 3-{[(1-ethylpyrrolidin-2-yl)methyl]amino}propanoate

Database IDs

• MDL Number: MFCD11651199
• PubChem SID: 164320175
• PubChem CID: 43242654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0061197
• LogD (pH = 7.4): -1.5883135
• Log P: 0.8658366
• Molar Refractivity: 64.974 cm^3
• Polarizability: 25.919792 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%