methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate

C14H14FNO4 — CID 106698803

IUPACmethyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCCC2=O)cc1F
InChIInChI=1S/C14H14FNO4/c1-20-14(19)10-6-5-9(7-11(10)15)8-16-12(17)3-2-4-13(16)18/h5-7H,2-4,8H2,1H3
InChIKeyGVKRQGXZVVKETM-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate

methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate (PubChem CID 106698803) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
PubChem CID106698803
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2C(=O)CCCC2=O)cc1F
InChIInChI=1S/C14H14FNO4/c1-20-14(19)10-6-5-9(7-11(10)15)8-16-12(17)3-2-4-13(16)18/h5-7H,2-4,8H2,1H3
InChIKeyGVKRQGXZVVKETM-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
CID 113340195
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
methyl 2-fluoro-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 103749426
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate (CID 106698803) is methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN2C(=O)CCCC2=O)cc1F.
What is the InChIKey of methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is GVKRQGXZVVKETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-20-14(19)10-6-5-9(7-11(10)15)8-16-12(17)3-2-4-13(16)18/h5-7H,2-4,8H2,1H3.
What are the key properties of methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate?
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 279.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 106698803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).