methyl (2S)-4-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylate

• ChemBase ID: 21348
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c3c(c(cc2)Cl)cccc3)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C16H16ClNO3/c1-20-16(19)14-8-10(9-18-14)21-15-7-6-13(17)11-4-2-3-5-12(11)15/h2-7,10,14,18H,8-9H2,1H3/t10?,14-/m0/s1
• InChIKey: JVVAJAQAKBOGNU-SBNLOKMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-[(4-chloro-1-naphthyl)oxy]-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688212
• PubChem SID: 160984655
• PubChem CID: 45075616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7762936
• LogD (pH = 7.4): 2.7755666
• Log P: 2.8287282
• Molar Refractivity: 79.6662 cm^3
• Polarizability: 32.984295 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false