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

• ChemBase ID: 310810
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1=C(NCCCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCCNC1=NCCC1
• InChI: InChI=1S/C8H14N2O2/c11-8(12)4-2-6-10-7-3-1-5-9-7/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: QULCKHMPMVBGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91417-81-1
• MDL Number: MFCD00980786

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8971968
• LogD (pH = 7.4): -1.8737774
• Log P: -1.8736242
• Molar Refractivity: 44.7507 cm^3
• Polarizability: 17.155586 Å^3
• Polar Surface Area: 61.69 Å^2