methyl (2S)-4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21291
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(ccc(c2)C)Cl)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C13H16ClNO3/c1-8-3-4-10(14)12(5-8)18-9-6-11(15-7-9)13(16)17-2/h3-5,9,11,15H,6-7H2,1-2H3/t9?,11-/m0/s1
• InChIKey: DWXQWYXLBQNENO-UMJHXOGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(2-chloro-5-methylphenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688210
• PubChem SID: 160984598
• PubChem CID: 45075593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3147582
• LogD (pH = 7.4): 2.3013303
• Log P: 2.3526728
• Molar Refractivity: 68.2572 cm^3
• Polarizability: 27.295835 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