N-{[(2S,5R)-5-[(methylcarbamoyl)methyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 62604
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: N1[C@@H](CC(=O)NC)CC[C@H]1CNC(=O)C
• Canonical SMILES: CNC(=O)C[C@H]1CC[C@H](N1)CNC(=O)C
• InChI: InChI=1S/C10H19N3O2/c1-7(14)12-6-9-4-3-8(13-9)5-10(15)11-2/h8-9,13H,3-6H2,1-2H3,(H,11,15)(H,12,14)/t8-,9+/m1/s1
• InChIKey: VTERHNJUHHJCCT-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,5R)-5-[(methylcarbamoyl)methyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[(2S,5R)-5-[(methylcarbamoyl)methyl]pyrrolidin-2-yl]methyl}acetamide
• Synonyms: 2-[(2R,5S)-5-(Acetylamino-methyl)-pyrrolidin-2-yl]-N-methyl-acetamide

Database IDs

• MDL Number: MFCD19691642
• PubChem SID: 162028343
• PubChem CID: 66510003

CALCULATED PROPERTIES

• Acid pKa: 15.717247
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.7276483
• LogD (pH = 7.4): -3.9540381
• Log P: -1.5139545
• Molar Refractivity: 56.4713 cm^3
• Polarizability: 22.389013 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false