methyl 3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoate

• ChemBase ID: 33549
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CC(N(CCC(=O)OC)C)CC1)C
• Canonical SMILES: COC(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C10H20N2O2/c1-11-6-4-9(8-11)12(2)7-5-10(13)14-3/h9H,4-8H2,1-3H3
• InChIKey: XVVRJVMESFWJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoate
• Synonyms: Methyl 3-[methyl(1-methylpyrrolidin-3-yl)amino]-propanoate

Database IDs

• MDL Number: MFCD12026861
• PubChem SID: 160996856
• PubChem CID: 25219277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6428404
• LogD (pH = 7.4): -2.1557496
• Log P: 0.017905954
• Molar Refractivity: 56.1269 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false