methyl 4-(hydroxymethyl)-2-methyl-5-(naphthalen-1-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 25222
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: N1C(C(=O)OC)(CC(C1c1c2c(ccc1)cccc2)CO)C
• Canonical SMILES: OCC1CC(NC1c1cccc2c1cccc2)(C)C(=O)OC
• InChI: InChI=1S/C18H21NO3/c1-18(17(21)22-2)10-13(11-20)16(19-18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,19-20H,10-11H2,1-2H3
• InChIKey: YEUSQFHHKCASSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(hydroxymethyl)-2-methyl-5-(naphthalen-1-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 4-(hydroxymethyl)-2-methyl-5-(naphthalen-1-yl)pyrrolidine-2-carboxylate
• Synonyms: Methyl 4-(hydroxymethyl)-2-methyl-5-(1-naphthyl)-pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD09971914
• PubChem SID: 160988529
• PubChem CID: 46736082

CALCULATED PROPERTIES

• Acid pKa: 15.40717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7455399
• LogD (pH = 7.4): 2.0873
• Log P: 2.2250865
• Molar Refractivity: 84.5812 cm^3
• Polarizability: 34.758125 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false