5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid

C20H26FNO5 — CID 57314141

IUPAC5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C(C)C)N(C)C(=O)C(C)(C(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C20H26FNO5/c1-6-20(18(26)27)14(12-7-9-13(21)10-8-12)19(4,17(24)25)16(23)22(5)15(20)11(2)3/h7-11,14-15H,6H2,1-5H3,(H,24,25)(H,26,27)
InChIKeySSUAVKAOHQYXIF-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.98
Rot. Bonds5

About 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid

5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid (PubChem CID 57314141) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid
PubChem CID57314141
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Name5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C(C)C)N(C)C(=O)C(C)(C(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C20H26FNO5/c1-6-20(18(26)27)14(12-7-9-13(21)10-8-12)19(4,17(24)25)16(23)22(5)15(20)11(2)3/h7-11,14-15H,6H2,1-5H3,(H,24,25)(H,26,27)
InChIKeySSUAVKAOHQYXIF-UHFFFAOYSA-N
XLogP2.98
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
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 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid (CID 57314141) is 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid is CCC1(C(=O)O)C(C(C)C)N(C)C(=O)C(C)(C(=O)O)C1c1ccc(F)cc1.
What is the InChIKey of 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The InChIKey is SSUAVKAOHQYXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-6-20(18(26)27)14(12-7-9-13(21)10-8-12)19(4,17(24)25)16(23)22(5)15(20)11(2)3/h7-11,14-15H,6H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid?
5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid has a molecular weight of 379.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(4-fluorophenyl)-1,3-dimethyl-2-oxo-6-propan-2-ylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57314141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).