[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C20H23FN2O4 — CID 55644894

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(COC(=O)C1CC(c2cccc(F)c2)=NO1)NCCC1=CCCCC1
InChIInChI=1S/C20H23FN2O4/c21-16-8-4-7-15(11-16)17-12-18(27-23-17)20(25)26-13-19(24)22-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,18H,1-3,6,9-10,12-13H2,(H,22,24)
InChIKeyQXSWXNQKDITTFJ-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.87
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 55644894) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID55644894
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(COC(=O)C1CC(c2cccc(F)c2)=NO1)NCCC1=CCCCC1
InChIInChI=1S/C20H23FN2O4/c21-16-8-4-7-15(11-16)17-12-18(27-23-17)20(25)26-13-19(24)22-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,18H,1-3,6,9-10,12-13H2,(H,22,24)
InChIKeyQXSWXNQKDITTFJ-UHFFFAOYSA-N
XLogP2.87
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate
CID 55374912
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071810
ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398304
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025322
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
2-[4-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669149
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107081
3-(N-acetyl-3-fluoroanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113132345
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 837554
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 55644894) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(COC(=O)C1CC(c2cccc(F)c2)=NO1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is QXSWXNQKDITTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c21-16-8-4-7-15(11-16)17-12-18(27-23-17)20(25)26-13-19(24)22-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,18H,1-3,6,9-10,12-13H2,(H,22,24).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 55644894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).