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

C17H18FNO3 — CID 3250719

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c18-14-5-2-11(3-6-14)9-19-16(20)10-22-17(21)15-8-12-1-4-13(15)7-12/h1-6,12-13,15H,7-10H2,(H,19,20)
InChIKeyJEUPBRFQQQWCQK-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.20
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3250719) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3250719
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c18-14-5-2-11(3-6-14)9-19-16(20)10-22-17(21)15-8-12-1-4-13(15)7-12/h1-6,12-13,15H,7-10H2,(H,19,20)
InChIKeyJEUPBRFQQQWCQK-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3250719) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JEUPBRFQQQWCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c18-14-5-2-11(3-6-14)9-19-16(20)10-22-17(21)15-8-12-1-4-13(15)7-12/h1-6,12-13,15H,7-10H2,(H,19,20).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 303.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3250719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).