ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H20FNO2 — CID 58339503

IUPACethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C17H20FNO2/c1-2-21-17(20)15-12-5-6-13(9-12)16(15)19-10-11-3-7-14(18)8-4-11/h3-8,12-13,15-16,19H,2,9-10H2,1H3
InChIKeyQAGRIWACHAKSIH-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.67
Rot. Bonds5

About ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58339503) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58339503
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Nameethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C17H20FNO2/c1-2-21-17(20)15-12-5-6-13(9-12)16(15)19-10-11-3-7-14(18)8-4-11/h3-8,12-13,15-16,19H,2,9-10H2,1H3
InChIKeyQAGRIWACHAKSIH-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.67
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 ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58339503) is ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(C2)C1NCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QAGRIWACHAKSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-2-21-17(20)15-12-5-6-13(9-12)16(15)19-10-11-3-7-14(18)8-4-11/h3-8,12-13,15-16,19H,2,9-10H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58339503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).