1-tert-butyl-4-[(methylamino)methyl]pyrrolidin-2-one

• ChemBase ID: 307027
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C(=O)CC(C1)CNC)C(C)(C)C
• Canonical SMILES: CNCC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C10H20N2O/c1-10(2,3)12-7-8(6-11-4)5-9(12)13/h8,11H,5-7H2,1-4H3
• InChIKey: QHCANGFDOHUVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[(methylamino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[(methylamino)methyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-[(methylamino)methyl]pyrrolidin-2-one

Database IDs

• CAS Number: 893750-65-7
• MDL Number: MFCD06804427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2395449
• LogD (pH = 7.4): -2.826313
• Log P: -0.0064240512
• Molar Refractivity: 53.6938 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2