methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C13H12F3NO2 — CID 139182424

IUPACmethyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-19-12(18)11-9(13(14,15)16)7-10(17-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,11-/m1/s1
InChIKeyJMRAEEKQBKLTQP-MWLCHTKSSA-N
MW271.24 g/mol
LogP2.60
Rot. Bonds2

About methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 139182424) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID139182424
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Namemethyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-19-12(18)11-9(13(14,15)16)7-10(17-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,11-/m1/s1
InChIKeyJMRAEEKQBKLTQP-MWLCHTKSSA-N
XLogP2.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 3-phenyl-2H-azirine-2-carboxylate
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5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
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ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 139182424) is methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1N=C(c2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is JMRAEEKQBKLTQP-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-12(18)11-9(13(14,15)16)7-10(17-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 271.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 139182424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).