methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate

C18H20FNO4 — CID 66665415

IUPACmethyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)C1C2CCC(C(=O)C(=O)C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C18H20FNO4/c1-24-18(23)15-11-4-7-13(17(22)14(21)8-11)16(15)20-9-10-2-5-12(19)6-3-10/h2-3,5-6,11,13,15-16,20H,4,7-9H2,1H3
InChIKeyPVNCBWPPSBOYER-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.64
Rot. Bonds4

About methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate

methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 66665415) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate
PubChem CID66665415
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Namemethyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)C1C2CCC(C(=O)C(=O)C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C18H20FNO4/c1-24-18(23)15-11-4-7-13(17(22)14(21)8-11)16(15)20-9-10-2-5-12(19)6-3-10/h2-3,5-6,11,13,15-16,20H,4,7-9H2,1H3
InChIKeyPVNCBWPPSBOYER-UHFFFAOYSA-N
XLogP1.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate (CID 66665415) is methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate is COC(=O)C1C2CCC(C(=O)C(=O)C2)C1NCc1ccc(F)cc1.
What is the InChIKey of methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is PVNCBWPPSBOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-24-18(23)15-11-4-7-13(17(22)14(21)8-11)16(15)20-9-10-2-5-12(19)6-3-10/h2-3,5-6,11,13,15-16,20H,4,7-9H2,1H3.
What are the key properties of methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate?
methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 66665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).