1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 267622
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(C(=O)O)CCC1)C1CCNC1
• Canonical SMILES: OC(=O)C1CCCN1C1CNCC1
• InChI: InChI=1S/C9H16N2O2/c12-9(13)8-2-1-5-11(8)7-3-4-10-6-7/h7-8,10H,1-6H2,(H,12,13)
• InChIKey: LQAKNSJXZVNHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(pyrrolidin-3-yl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16547598
• PubChem SID: 164323532
• PubChem CID: 47003061

CALCULATED PROPERTIES

• Acid pKa: 1.7809912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7866654
• LogD (pH = 7.4): -3.0953627
• Log P: -2.6601825
• Molar Refractivity: 48.65 cm^3
• Polarizability: 19.430464 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.708

Product Information

• Purity: 95%