2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid

C17H19F2NO4 — CID 66973038

IUPAC2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)C(=O)C[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO4/c1-4-12(15(22)23)20-13(8-14(21)17(2,3)16(20)24)9-5-10(18)7-11(19)6-9/h5-7,12-13H,4,8H2,1-3H3,(H,22,23)/t12?,13-/m0/s1
InChIKeyJMZWJCMDZWGICR-ABLWVSNPSA-N
MW339.34 g/mol
LogP2.70
Rot. Bonds4

About 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid

2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid (PubChem CID 66973038) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid
PubChem CID66973038
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)C(=O)C[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO4/c1-4-12(15(22)23)20-13(8-14(21)17(2,3)16(20)24)9-5-10(18)7-11(19)6-9/h5-7,12-13H,4,8H2,1-3H3,(H,22,23)/t12?,13-/m0/s1
InChIKeyJMZWJCMDZWGICR-ABLWVSNPSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid?
The IUPAC name of 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid (CID 66973038) is 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C(C)(C)C(=O)C[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid?
The InChIKey is JMZWJCMDZWGICR-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-4-12(15(22)23)20-13(8-14(21)17(2,3)16(20)24)9-5-10(18)7-11(19)6-9/h5-7,12-13H,4,8H2,1-3H3,(H,22,23)/t12?,13-/m0/s1.
What are the key properties of 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid?
2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid has a molecular weight of 339.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid is sourced from PubChem (CID 66973038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).