[2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H16FNO3 — CID 4230491

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1F
InChIInChI=1S/C16H16FNO3/c17-13-3-1-2-4-14(13)18-15(19)9-21-16(20)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,18,19)
InChIKeyGZMPFMLWRQFUSU-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.52
Rot. Bonds4

About [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4230491) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4230491
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1F
InChIInChI=1S/C16H16FNO3/c17-13-3-1-2-4-14(13)18-15(19)9-21-16(20)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,18,19)
InChIKeyGZMPFMLWRQFUSU-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4-Fluorophenyl)carbamoyl]methyl 3-cyclopentylpropanoate
CID 2338160
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-(4-Carbamoylanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3576629
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4348199
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8233956
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4230491) is [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GZMPFMLWRQFUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-13-3-1-2-4-14(13)18-15(19)9-21-16(20)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,18,19).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4230491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).