3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid

C16H18FNO4 — CID 18694318

IUPAC3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid
SMILESFc1ccc(C2=CC3CCC(C2)N3)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C13H14FN.C3H4O4/c14-11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)15-12;4-2(5)1-3(6)7/h1-4,7,12-13,15H,5-6,8H2;1H2,(H,4,5)(H,6,7)
InChIKeyMJOYFZMDMJQGBN-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.28
Rot. Bonds3

About 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid

3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid (PubChem CID 18694318) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid
PubChem CID18694318
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid
SMILESFc1ccc(C2=CC3CCC(C2)N3)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C13H14FN.C3H4O4/c14-11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)15-12;4-2(5)1-3(6)7/h1-4,7,12-13,15H,5-6,8H2;1H2,(H,4,5)(H,6,7)
InChIKeyMJOYFZMDMJQGBN-UHFFFAOYSA-N
XLogP2.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid?
The IUPAC name of 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid (CID 18694318) is 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid?
The canonical SMILES for 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid is Fc1ccc(C2=CC3CCC(C2)N3)cc1.O=C(O)CC(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid?
The InChIKey is MJOYFZMDMJQGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN.C3H4O4/c14-11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)15-12;4-2(5)1-3(6)7/h1-4,7,12-13,15H,5-6,8H2;1H2,(H,4,5)(H,6,7).
What are the key properties of 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid?
3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid has a molecular weight of 307.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene;propanedioic acid is sourced from PubChem (CID 18694318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).