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

• ChemBase ID: 58507
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1CCC(=O)N1C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: O=C1CCCN1C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H21NO/c16-13-2-1-3-15(13)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9H2
• InChIKey: MLSPGERYUBJGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(adamantan-1-yl)pyrrolidin-2-one
• Synonyms: 1-(1-Adamantyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD01749832
• PubChem SID: 162063270
• PubChem CID: 3010156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7354697
• LogD (pH = 7.4): 1.7354732
• Log P: 1.7354732
• Molar Refractivity: 62.7714 cm^3
• Polarizability: 24.806614 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false