3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid

C10H10F3NO3 — CID 10399793

IUPAC3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]cc(CCC(=O)O)c1C(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-5-8(9(17)10(11,12)13)6(4-14-5)2-3-7(15)16/h4,14H,2-3H2,1H3,(H,15,16)
InChIKeyZKDAOAJHULELRB-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.09
Rot. Bonds4

About 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid

3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid (PubChem CID 10399793) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid
PubChem CID10399793
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]cc(CCC(=O)O)c1C(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-5-8(9(17)10(11,12)13)6(4-14-5)2-3-7(15)16/h4,14H,2-3H2,1H3,(H,15,16)
InChIKeyZKDAOAJHULELRB-UHFFFAOYSA-N
XLogP2.09
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 15160751
3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 23006022
3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
CID 15200635
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-(3-methyl-1H-indol-7-yl)propanoic acid
CID 66917746
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
CID 96598099
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 22420286

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid (CID 10399793) is 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]cc(CCC(=O)O)c1C(=O)C(F)(F)F.
What is the InChIKey of 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is ZKDAOAJHULELRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-5-8(9(17)10(11,12)13)6(4-14-5)2-3-7(15)16/h4,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid?
3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 249.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 10399793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).