methyl 2-{[2-(1H-pyrrol-1-yl)ethyl]amino}acetate

• ChemBase ID: 116525
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(cccc1)CCNCC(=O)OC
• Canonical SMILES: COC(=O)CNCCn1cccc1
• InChI: InChI=1S/C9H14N2O2/c1-13-9(12)8-10-4-7-11-5-2-3-6-11/h2-3,5-6,10H,4,7-8H2,1H3
• InChIKey: YJJQCJAIBNFYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(1H-pyrrol-1-yl)ethyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[2-(pyrrol-1-yl)ethyl]amino}acetate
• Synonyms: methyl N-[2-(1H-pyrrol-1-yl)ethyl]glycinate

Database IDs

• MDL Number: MFCD16653047
• PubChem SID: 162102019
• PubChem CID: 33678664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31464317
• LogD (pH = 7.4): 0.50406784
• Log P: 0.5362799
• Molar Refractivity: 49.2916 cm^3
• Polarizability: 19.459965 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.609

Product Information

• Purity: 95+%