2-[(3,4-dihydro-2H-pyrrol-5-yl)amino]acetic acid

• ChemBase ID: 124762
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1=C(NCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CNC1=NCCC1
• InChI: InChI=1S/C6H10N2O2/c9-6(10)4-8-5-2-1-3-7-5/h1-4H2,(H,7,8)(H,9,10)
• InChIKey: AGVKQUSRKNOGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydro-2H-pyrrol-5-yl)amino]acetic acid
• IUPAC Traditional name: (4,5-dihydro-3H-pyrrol-2-ylamino)acetic acid
• Synonyms: 2-((3,4-dihydro-2H-pyrrol-5-yl)amino)acetic acid; N-(3,4-dihydro-2H-pyrrol-5-yl)glycine

Database IDs

• CAS Number: 113561-30-1
• MDL Number: MFCD15203774
• PubChem SID: 162219115
• PubChem CID: 666621

CALCULATED PROPERTIES

• Acid pKa: 2.9337149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.400089
• LogD (pH = 7.4): -2.3993056
• Log P: -2.3992136
• Molar Refractivity: 35.2963 cm^3
• Polarizability: 13.507389 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true