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

• ChemBase ID: 62104
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: N1[C@@H](CC(=O)NC)CC[C@H]1CN(C)C
• Canonical SMILES: CNC(=O)C[C@H]1CC[C@H](N1)CN(C)C
• InChI: InChI=1S/C10H21N3O/c1-11-10(14)6-8-4-5-9(12-8)7-13(2)3/h8-9,12H,4-7H2,1-3H3,(H,11,14)/t8-,9+/m1/s1
• InChIKey: BYWDSANDURKXTD-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691641
• PubChem SID: 162027843
• PubChem CID: 66510002

CALCULATED PROPERTIES

• Acid pKa: 16.42477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.072899
• LogD (pH = 7.4): -3.376407
• Log P: -0.5171729
• Molar Refractivity: 57.0968 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false