3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid

C14H13F2NO4 — CID 15410532

IUPAC3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(F)c(F)c2)CCC(=O)NC1=O
InChIInChI=1S/C14H13F2NO4/c15-9-2-1-8(7-10(9)16)14(6-4-12(19)20)5-3-11(18)17-13(14)21/h1-2,7H,3-6H2,(H,19,20)(H,17,18,21)
InChIKeyPYTPMYJSGRLRAU-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.50
Rot. Bonds4

About 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid

3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid (PubChem CID 15410532) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid
PubChem CID15410532
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(F)c(F)c2)CCC(=O)NC1=O
InChIInChI=1S/C14H13F2NO4/c15-9-2-1-8(7-10(9)16)14(6-4-12(19)20)5-3-11(18)17-13(14)21/h1-2,7H,3-6H2,(H,19,20)(H,17,18,21)
InChIKeyPYTPMYJSGRLRAU-UHFFFAOYSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid (CID 15410532) is 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid is O=C(O)CCC1(c2ccc(F)c(F)c2)CCC(=O)NC1=O.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
The InChIKey is PYTPMYJSGRLRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4/c15-9-2-1-8(7-10(9)16)14(6-4-12(19)20)5-3-11(18)17-13(14)21/h1-2,7H,3-6H2,(H,19,20)(H,17,18,21).
What are the key properties of 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid?
3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid has a molecular weight of 297.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-2,6-dioxopiperidin-3-yl]propanoic acid is sourced from PubChem (CID 15410532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).