2-[(2R,5S)-1-acetyl-5-(aminomethyl)pyrrolidin-2-yl]acetamide hydrochloride

• ChemBase ID: 63067
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: N1([C@@H](CC(=O)N)CC[C@H]1CN)C(=O)C.Cl
• Canonical SMILES: NC[C@@H]1CC[C@@H](N1C(=O)C)CC(=O)N.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c1-6(13)12-7(4-9(11)14)2-3-8(12)5-10;/h7-8H,2-5,10H2,1H3,(H2,11,14);1H/t7-,8+;/m1./s1
• InChIKey: GINQDYNXFUTSDP-WLYNEOFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,5S)-1-acetyl-5-(aminomethyl)pyrrolidin-2-yl]acetamide hydrochloride
• IUPAC Traditional name: 2-[(2R,5S)-1-acetyl-5-(aminomethyl)pyrrolidin-2-yl]acetamide hydrochloride
• Synonyms: 2-((2R,5S)-1-Acetyl-5-aminomethyl-pyrrolidin-2-yl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21606286
• PubChem SID: 162028806
• PubChem CID: 71299009

CALCULATED PROPERTIES

• Acid pKa: 16.455265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8907356
• LogD (pH = 7.4): -3.7065558
• Log P: -1.946535
• Molar Refractivity: 51.6967 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false