4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid

C14H21F3N2O4 — CID 120530140

IUPAC4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H21F3N2O4/c1-2-9-3-5-13(6-4-9,12(22)23)19-11(21)7-10(20)18-8-14(15,16)17/h9H,2-8H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyKYXJJRNVVXNYGW-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.59
Rot. Bonds6

About 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120530140) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120530140
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H21F3N2O4/c1-2-9-3-5-13(6-4-9,12(22)23)19-11(21)7-10(20)18-8-14(15,16)17/h9H,2-8H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyKYXJJRNVVXNYGW-UHFFFAOYSA-N
XLogP1.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
4-ethyl-1-[(2-propan-2-ylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 43172614
4-ethyl-1-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 62845996
4-ethyl-1-[3-(ethylamino)butanoylamino]cyclohexane-1-carboxylic acid
CID 62838707
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 120530196
1-(2,2,2-trifluoroethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 65463687
4-ethyl-1-(2-methylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 60710261
4-ethyl-1-(2-methylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61186572
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
CID 83113849
1-[[cyclopropyl(ethyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61195802

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (CID 120530140) is 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)CC(=O)NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KYXJJRNVVXNYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-2-9-3-5-13(6-4-9,12(22)23)19-11(21)7-10(20)18-8-14(15,16)17/h9H,2-8H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 338.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120530140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).