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

C16H18FNO2 — CID 58339534

IUPACmethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C16H18FNO2/c1-20-16(19)14-11-4-5-12(8-11)15(14)18-9-10-2-6-13(17)7-3-10/h2-7,11-12,14-15,18H,8-9H2,1H3
InChIKeyCEBRNVIKVQXAPW-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.28
Rot. Bonds4

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

methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58339534) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58339534
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C16H18FNO2/c1-20-16(19)14-11-4-5-12(8-11)15(14)18-9-10-2-6-13(17)7-3-10/h2-7,11-12,14-15,18H,8-9H2,1H3
InChIKeyCEBRNVIKVQXAPW-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.28
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 methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58339534) is methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(C2)C1NCc1ccc(F)cc1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CEBRNVIKVQXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-20-16(19)14-11-4-5-12(8-11)15(14)18-9-10-2-6-13(17)7-3-10/h2-7,11-12,14-15,18H,8-9H2,1H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58339534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).