2-[(2R,5S)-5-(methanesulfonamidomethyl)pyrrolidin-2-yl]-N-methylacetamide

• ChemBase ID: 62051
• Molecular Formular: C9H19N3O3S
• Molecular Mass: 249.33046
• Monoisotopic Mass: 249.11471248
• SMILES: S(=O)(=O)(NC[C@H]1N[C@@H](CC(=O)NC)CC1)C
• Canonical SMILES: CNC(=O)C[C@H]1CC[C@H](N1)CNS(=O)(=O)C
• InChI: InChI=1S/C9H19N3O3S/c1-10-9(13)5-7-3-4-8(12-7)6-11-16(2,14)15/h7-8,11-12H,3-6H2,1-2H3,(H,10,13)/t7-,8+/m1/s1
• InChIKey: ODJLEICXLMKVBF-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,5S)-5-(methanesulfonamidomethyl)pyrrolidin-2-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[(2R,5S)-5-(methanesulfonamidomethyl)pyrrolidin-2-yl]-N-methylacetamide
• Synonyms: 2-[(2R,5S)-5-(Methanesulfonylamino-methyl)-pyrrolidin-2-yl]-N-methyl-acetamide

Database IDs

• MDL Number: MFCD19691643
• PubChem SID: 162027790
• PubChem CID: 66510011

CALCULATED PROPERTIES

• LogD (pH = 7.4): -4.0052824
• Log P: -2.1940398
• Molar Refractivity: 60.0723 cm^3
• Polarizability: 24.706131 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.97093
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.175793

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false