2-(pyrrolidin-2-ylformamido)acetic acid

• ChemBase ID: 102706
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: OC(=O)CNC(=O)C1CCCN1
• Canonical SMILES: OC(=O)CNC(=O)C1CCCN1
• InChI: InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)
• InChIKey: RNKSNIBMTUYWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-ylformamido)acetic acid
• IUPAC Traditional name: (pyrrolidin-2-ylformamido)acetic acid
• Synonyms: PRO-GLY

Database IDs

• CAS Number: 2578-57-6
• PubChem SID: 162088190
• PubChem CID: 98206

CALCULATED PROPERTIES

• Acid pKa: 3.664926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.679068
• LogD (pH = 7.4): -3.6754375
• Log P: -3.6746054
• Molar Refractivity: 40.8678 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02102740

Monohydrate
Crystalline