3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H16F3NO4 — CID 63829072

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)6-21-4-3-17-11(18)9-7-1-2-8(5-7)10(9)12(19)20/h1-2,7-10H,3-6H2,(H,17,18)(H,19,20)
InChIKeyKVQDLCSTVCWGBJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.20
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 63829072) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID63829072
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)6-21-4-3-17-11(18)9-7-1-2-8(5-7)10(9)12(19)20/h1-2,7-10H,3-6H2,(H,17,18)(H,19,20)
InChIKeyKVQDLCSTVCWGBJ-UHFFFAOYSA-N
XLogP1.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-(Morpholin-4-ylcarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3243060
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 648291
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168
3-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3154342
3-[N-(2-morpholin-4-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic ac id
CID 3173104
(1R,2R,3R,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49863507
2,2,3,3-Tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3879820
(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 140640630
3-[(Allylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 300675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 63829072) is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KVQDLCSTVCWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c14-13(15,16)6-21-4-3-17-11(18)9-7-1-2-8(5-7)10(9)12(19)20/h1-2,7-10H,3-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 63829072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).