2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H17F3N2O3 — CID 79790116

IUPAC2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C(=O)CNC(C)(C(=O)O)C(F)(F)F)C1=CCCC1
InChIInChI=1S/C12H17F3N2O3/c1-11(10(19)20,12(13,14)15)16-7-9(18)17(2)8-5-3-4-6-8/h5,16H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyJPPLVFMDRGEUNY-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.51
Rot. Bonds5

About 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790116) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790116
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCN(C(=O)CNC(C)(C(=O)O)C(F)(F)F)C1=CCCC1
InChIInChI=1S/C12H17F3N2O3/c1-11(10(19)20,12(13,14)15)16-7-9(18)17(2)8-5-3-4-6-8/h5,16H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyJPPLVFMDRGEUNY-UHFFFAOYSA-N
XLogP1.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[2-[Cyclopenten-1-yl(methyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258853
2-[[2-[Cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262231
2-[[2-[Cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791976
2-[[2-[Cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]acetic acid
CID 43465720
2-[[2-[Cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]acetic acid
CID 43466098
3-[[2-[Cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466241
3-[[2-[Cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466617
2-[[2-[Cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466773
2-[[2-[Cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43467000
2-[[2-[Cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43467105
2-[[2-[Cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43467181
2-[[2-[Cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468368

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790116) is 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CN(C(=O)CNC(C)(C(=O)O)C(F)(F)F)C1=CCCC1.
What is the InChIKey of 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JPPLVFMDRGEUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-11(10(19)20,12(13,14)15)16-7-9(18)17(2)8-5-3-4-6-8/h5,16H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).