3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H16F3NO4 — CID 60951543

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)6-17(3-4-18)11(19)9-7-1-2-8(5-7)10(9)12(20)21/h1-2,7-10,18H,3-6H2,(H,20,21)
InChIKeyOCUMYRVZWCWRJW-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.89
Rot. Bonds5

About 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60951543) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60951543
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)6-17(3-4-18)11(19)9-7-1-2-8(5-7)10(9)12(20)21/h1-2,7-10,18H,3-6H2,(H,20,21)
InChIKeyOCUMYRVZWCWRJW-UHFFFAOYSA-N
XLogP0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Morpholin-4-ylcarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3243060
3-[4-(2-Hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3244451
3-(Pyrrolidine-1-carbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148333
3-(Azepan-1-ylcarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933650
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168
(1R,2R,3R,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49863507
(2R,3R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 25181268
(1S,2R,3R,4S)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6354269
3-(2,2,2-Trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529731
3-(3,3,3-Trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 55175137
3-[Methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60890790
3-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60948930

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60951543) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OCUMYRVZWCWRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c14-13(15,16)6-17(3-4-18)11(19)9-7-1-2-8(5-7)10(9)12(20)21/h1-2,7-10,18H,3-6H2,(H,20,21).
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60951543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).