methyl 2-[(pyrrolidine-1-carbonyl)amino]acetate

• ChemBase ID: 121364
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C(=O)(N1CCCC1)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C8H14N2O3/c1-13-7(11)6-9-8(12)10-4-2-3-5-10/h2-6H2,1H3,(H,9,12)
• InChIKey: RYIPCQOSKZEBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(pyrrolidine-1-carbonyl)amino]acetate
• IUPAC Traditional name: methyl 2-(pyrrolidine-1-carbonylamino)acetate
• Synonyms: methyl 2-(pyrrolidine-1-carboxamido)acetate

Database IDs

• PubChem SID: 162215717
• PubChem CID: 71308125

CALCULATED PROPERTIES

• Acid pKa: 14.783168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6631308
• LogD (pH = 7.4): -0.6631309
• Log P: -0.6631308
• Molar Refractivity: 46.2274 cm^3
• Polarizability: 17.940308 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true