methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate

C16H15F3NO4+ — CID 90726626

IUPACmethyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(OC(=O)C[N+]1=CCC=C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3NO4/c1-23-15(22)14(24-13(21)10-20-8-2-3-9-20)11-4-6-12(7-5-11)16(17,18)19/h2,4-9,14H,3,10H2,1H3/q+1
InChIKeyJEOQUTCURHTYSX-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 90726626) has the molecular formula C16H15F3NO4+ and a molecular weight of 342.29 g/mol. Its IUPAC name is methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID90726626
Molecular FormulaC16H15F3NO4+
Molecular Weight342.29 g/mol
Exact Mass342.09
IUPAC Namemethyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(OC(=O)C[N+]1=CCC=C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3NO4/c1-23-15(22)14(24-13(21)10-20-8-2-3-9-20)11-4-6-12(7-5-11)16(17,18)19/h2,4-9,14H,3,10H2,1H3/q+1
InChIKeyJEOQUTCURHTYSX-UHFFFAOYSA-N
XLogP2.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate
CID 142666305
methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159907
butyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159908
pentyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159921
butyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159922
2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159923
ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159944
pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159945
2-ethoxyethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159947
methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate
CID 87159952
methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159953
ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 87159954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate (CID 90726626) is methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(OC(=O)C[N+]1=CCC=C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is JEOQUTCURHTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3NO4/c1-23-15(22)14(24-13(21)10-20-8-2-3-9-20)11-4-6-12(7-5-11)16(17,18)19/h2,4-9,14H,3,10H2,1H3/q+1.
What are the key properties of methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 342.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 90726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).