methyl (2S)-4-(quinolin-8-yloxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21352
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c3ncccc3ccc2)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cccc2c1nccc2
• InChI: InChI=1S/C15H16N2O3/c1-19-15(18)12-8-11(9-17-12)20-13-6-2-4-10-5-3-7-16-14(10)13/h2-7,11-12,17H,8-9H2,1H3/t11?,12-/m0/s1
• InChIKey: OYOIOHFNEILUBI-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(quinolin-8-yloxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(quinolin-8-yloxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(8-quinolinyloxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688395
• PubChem SID: 160984659
• PubChem CID: 45075617

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36580798
• LogD (pH = 7.4): 1.342931
• Log P: 1.3928614
• Molar Refractivity: 72.3325 cm^3
• Polarizability: 30.233461 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false