1-(adamantan-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 58926
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C1C2(CC3CC1CC(C2)C3)CN1CCCC1=O
• Canonical SMILES: O=C1CCCN1CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H23NO/c17-14-2-1-3-16(14)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,1-10H2
• InChIKey: WKGFLDXBABFMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(adamantan-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 1-(1-Adamantylmethyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD05258769
• PubChem SID: 162063689
• PubChem CID: 4912751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0699549
• LogD (pH = 7.4): 2.0699563
• Log P: 2.0699563
• Molar Refractivity: 67.3391 cm^3
• Polarizability: 26.64865 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false