methyl (2S)-4-(2-propylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21306
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(CCC)cccc2)C1
• Canonical SMILES: CCCc1ccccc1OC1CN[C@@H](C1)C(=O)OC
• InChI: InChI=1S/C15H21NO3/c1-3-6-11-7-4-5-8-14(11)19-12-9-13(16-10-12)15(17)18-2/h4-5,7-8,12-13,16H,3,6,9-10H2,1-2H3/t12?,13-/m0/s1
• InChIKey: NLTWNWCFFUUBIY-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688384
• PubChem SID: 160984613
• PubChem CID: 45075608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5584587
• LogD (pH = 7.4): 2.5810916
• Log P: 2.6377654
• Molar Refractivity: 72.6544 cm^3
• Polarizability: 29.063406 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false