ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

C14H14FNO4 — CID 11391819

IUPACethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H14FNO4/c1-2-20-14(19)12-10(7-11(17)16-13(12)18)8-3-5-9(15)6-4-8/h3-6,10,12H,2,7H2,1H3,(H,16,17,18)/t10-,12-/m0/s1
InChIKeyTWTXBOKSRNPUQL-JQWIXIFHSA-N
MW279.27 g/mol
LogP1.14
Rot. Bonds3

About ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (PubChem CID 11391819) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
PubChem CID11391819
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Nameethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H14FNO4/c1-2-20-14(19)12-10(7-11(17)16-13(12)18)8-3-5-9(15)6-4-8/h3-6,10,12H,2,7H2,1H3,(H,16,17,18)/t10-,12-/m0/s1
InChIKeyTWTXBOKSRNPUQL-JQWIXIFHSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (CID 11391819) is ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The InChIKey is TWTXBOKSRNPUQL-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-2-20-14(19)12-10(7-11(17)16-13(12)18)8-3-5-9(15)6-4-8/h3-6,10,12H,2,7H2,1H3,(H,16,17,18)/t10-,12-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 11391819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).