methyl (2S,4S)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21322
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(Br)cc2)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m0/s1
• InChIKey: XYHOQJPKYCQOAN-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688194
• PubChem SID: 160984629
• PubChem CID: 26192761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93580574
• LogD (pH = 7.4): 1.9487666
• Log P: 2.0039592
• Molar Refractivity: 66.034 cm^3
• Polarizability: 26.471405 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