ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate

C15H16F3NO3 — CID 135153763

IUPACethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C(F)(F)F)cc2)CC(C)=[N+]1[O-]
InChIInChI=1S/C15H16F3NO3/c1-3-22-14(20)13-12(8-9(2)19(13)21)10-4-6-11(7-5-10)15(16,17)18/h4-7,12-13H,3,8H2,1-2H3
InChIKeyZXYPHTLFNPZFNZ-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.10
Rot. Bonds3

About ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate

ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate (PubChem CID 135153763) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate
PubChem CID135153763
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C(F)(F)F)cc2)CC(C)=[N+]1[O-]
InChIInChI=1S/C15H16F3NO3/c1-3-22-14(20)13-12(8-9(2)19(13)21)10-4-6-11(7-5-10)15(16,17)18/h4-7,12-13H,3,8H2,1-2H3
InChIKeyZXYPHTLFNPZFNZ-UHFFFAOYSA-N
XLogP3.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate?
The IUPAC name of ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate (CID 135153763) is ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate is CCOC(=O)C1C(c2ccc(C(F)(F)F)cc2)CC(C)=[N+]1[O-].
What is the InChIKey of ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate?
The InChIKey is ZXYPHTLFNPZFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-3-22-14(20)13-12(8-9(2)19(13)21)10-4-6-11(7-5-10)15(16,17)18/h4-7,12-13H,3,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate?
ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-oxido-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 135153763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).