methyl (2S)-4-(naphthalen-1-yloxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21347
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c3c(ccc2)cccc3)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C16H17NO3/c1-19-16(18)14-9-12(10-17-14)20-15-8-4-6-11-5-2-3-7-13(11)15/h2-8,12,14,17H,9-10H2,1H3/t12?,14-/m0/s1
• InChIKey: VIGOCDAQVFXZIR-PYMCNQPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(naphthalen-1-yloxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(naphthalen-1-yloxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(1-naphthyloxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688295
• PubChem SID: 160984654
• PubChem CID: 45075615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.167661
• LogD (pH = 7.4): 2.1709356
• Log P: 2.2246835
• Molar Refractivity: 74.8614 cm^3
• Polarizability: 31.132322 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