2-(adamantan-1-yl)pyrrolidine

• ChemBase ID: 35821
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: C12(CC3CC(C2)CC(C1)C3)C1NCCC1
• Canonical SMILES: C1CNC(C1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H23N/c1-2-13(15-3-1)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13,15H,1-9H2
• InChIKey: YVRRAISBZUMEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180258-96-2
• MDL Number: MFCD02663498
• PubChem SID: 160999128
• PubChem CID: 511811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5428091
• LogD (pH = 7.4): -0.4955728
• Log P: 2.6985757
• Molar Refractivity: 62.0891 cm^3
• Polarizability: 25.15065 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false