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

• ChemBase ID: 21292
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C13H17NO4/c1-16-11-5-3-4-6-12(11)18-9-7-10(14-8-9)13(15)17-2/h3-6,9-10,14H,7-8H2,1-2H3/t9?,10-/m0/s1
• InChIKey: AXXPCKLMQBDHFL-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688254
• PubChem SID: 160984599
• PubChem CID: 45075594

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.035800904
• LogD (pH = 7.4): 1.0257196
• Log P: 1.0775354
• Molar Refractivity: 64.8744 cm^3
• Polarizability: 26.155975 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false