1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 11063
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(C(=O)C23CC4CC(C2)CC(C3)C4)CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H23NO3/c18-14(19)13-2-1-3-17(13)15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,1-9H2,(H,18,19)
• InChIKey: RQEOMJWWVKNKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(1-adamantylcarbonyl)pyrrolidine-2-carboxylic acid; 1-(Adamantane-1-carbonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 35084-48-1
• MDL Number: MFCD01837326
• PubChem SID: 160974370
• PubChem CID: 3123211

CALCULATED PROPERTIES

• Acid pKa: 4.0940847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69613445
• LogD (pH = 7.4): -0.98697656
• Log P: 2.115923
• Molar Refractivity: 73.3748 cm^3
• Polarizability: 29.03296 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.292

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%