methyl (2S,4S)-4-(3-iodophenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21312
• Molecular Formular: C12H14INO3
• Molecular Mass: 347.14893
• Monoisotopic Mass: 347.00184131
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(I)ccc2)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)I
• InChI: InChI=1S/C12H14INO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m0/s1
• InChIKey: VHAWMGPYKHHFSN-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(3-iodophenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(3-iodophenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(3-iodophenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688245
• PubChem SID: 160984619
• PubChem CID: 26192744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1017175
• LogD (pH = 7.4): 2.109705
• Log P: 2.1641512
• Molar Refractivity: 71.7737 cm^3
• Polarizability: 28.818758 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