[2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H19NO4 — CID 3575716

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C17H19NO4/c1-21-14-6-4-13(5-7-14)18-16(19)10-22-17(20)15-9-11-2-3-12(15)8-11/h2-7,11-12,15H,8-10H2,1H3,(H,18,19)
InChIKeyQSUBLOSXEHSKHX-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.39
Rot. Bonds5

About [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3575716) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3575716
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C17H19NO4/c1-21-14-6-4-13(5-7-14)18-16(19)10-22-17(20)15-9-11-2-3-12(15)8-11/h2-7,11-12,15H,8-10H2,1H3,(H,18,19)
InChIKeyQSUBLOSXEHSKHX-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3575716) is [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QSUBLOSXEHSKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-14-6-4-13(5-7-14)18-16(19)10-22-17(20)15-9-11-2-3-12(15)8-11/h2-7,11-12,15H,8-10H2,1H3,(H,18,19).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3575716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).