methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate

C15H16FNO4 — CID 73302461

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate
SMILESCOC(=O)C(CC(C)(C)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16FNO4/c1-15(2,16)8-11(14(20)21-3)17-12(18)9-6-4-5-7-10(9)13(17)19/h4-7,11H,8H2,1-3H3
InChIKeyBUFZQZKSGBVCPS-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate

methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate (PubChem CID 73302461) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate
PubChem CID73302461
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate
SMILESCOC(=O)C(CC(C)(C)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16FNO4/c1-15(2,16)8-11(14(20)21-3)17-12(18)9-6-4-5-7-10(9)13(17)19/h4-7,11H,8H2,1-3H3
InChIKeyBUFZQZKSGBVCPS-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate (CID 73302461) is methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate is COC(=O)C(CC(C)(C)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate?
The InChIKey is BUFZQZKSGBVCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-15(2,16)8-11(14(20)21-3)17-12(18)9-6-4-5-7-10(9)13(17)19/h4-7,11H,8H2,1-3H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate has a molecular weight of 293.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate is sourced from PubChem (CID 73302461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).