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

C7H8F3NO2 — CID 124676259

IUPACmethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C(F)(F)F)=N1
InChIInChI=1S/C7H8F3NO2/c1-13-6(12)4-2-3-5(11-4)7(8,9)10/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyOWGMIVDMXZOMFM-BYPYZUCNSA-N
MW195.14 g/mol
LogP1.33
Rot. Bonds1

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

methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 124676259) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID124676259
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Namemethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C(F)(F)F)=N1
InChIInChI=1S/C7H8F3NO2/c1-13-6(12)4-2-3-5(11-4)7(8,9)10/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyOWGMIVDMXZOMFM-BYPYZUCNSA-N
XLogP1.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 124676259) is methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1CCC(C(F)(F)F)=N1.
What is the InChIKey of methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is OWGMIVDMXZOMFM-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-13-6(12)4-2-3-5(11-4)7(8,9)10/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 195.14 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 124676259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).