[1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H22N2O4 — CID 4650409

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C19H22N2O4/c1-11(25-19(24)17-10-13-3-4-14(17)9-13)18(23)21-16-7-5-15(6-8-16)20-12(2)22/h3-8,11,13-14,17H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFSJMBTSQIKYNIC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.73
Rot. Bonds5

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4650409) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4650409
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C19H22N2O4/c1-11(25-19(24)17-10-13-3-4-14(17)9-13)18(23)21-16-7-5-15(6-8-16)20-12(2)22/h3-8,11,13-14,17H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFSJMBTSQIKYNIC-UHFFFAOYSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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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-(4-Carbamoylanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3576629
[2-(2-Fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4230491
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 4131649
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4225943
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 16340003
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 24686146
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24979168

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4650409) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC3C=CC2C3)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FSJMBTSQIKYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(25-19(24)17-10-13-3-4-14(17)9-13)18(23)21-16-7-5-15(6-8-16)20-12(2)22/h3-8,11,13-14,17H,9-10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4650409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).