4-(aminomethyl)-1-tert-butylpyrrolidin-2-one

• ChemBase ID: 307026
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CC(C1)CN)C(C)(C)C
• Canonical SMILES: NCC1CN(C(=O)C1)C(C)(C)C
• InChI: InChI=1S/C9H18N2O/c1-9(2,3)11-6-7(5-10)4-8(11)12/h7H,4-6,10H2,1-3H3
• InChIKey: OEXQKGOAZYILFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-tert-butylpyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-tert-butylpyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-tert-butyl-2-pyrrolidinone; 4-(aminomethyl)-1-tert-butylpyrrolidin-2-one

Database IDs

• CAS Number: 893750-62-4
• MDL Number: MFCD06804426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4475217
• LogD (pH = 7.4): -2.7231827
• Log P: -0.43900445
• Molar Refractivity: 48.9192 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2