ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate

C15H16FNO4 — CID 15405466

IUPACethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-3-21-15(20)13-11(8-12(18)17(2)14(13)19)9-4-6-10(16)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyVLLPYAIUEKEIRQ-AAEUAGOBSA-N
MW293.29 g/mol
LogP1.48
Rot. Bonds3

About ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate

ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate (PubChem CID 15405466) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate
PubChem CID15405466
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Nameethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-3-21-15(20)13-11(8-12(18)17(2)14(13)19)9-4-6-10(16)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyVLLPYAIUEKEIRQ-AAEUAGOBSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
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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Related Compounds

5-Morpholin-4-yl-5-oxo-3-phenylpentanoic acid
CID 2812803
methyl 3,4-cis-N-methyl-4-phenylpiperidine-3-carboxylate
CID 42145
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-(3-phenylbutanoyl)-3-piperidinecarboxylate
CID 2914344
(S)-1-Methyl-4-phenyl-piperidine-3-carboxylic acid methyl ester
CID 44301889
Ethyl 1-(3,3-diphenylpropanoyl)piperidine-3-carboxylate
CID 2905435
1-O-tert-butyl 3-O-ethyl 2-butyl-4-phenylpiperidine-1,3-dicarboxylate
CID 168290958
Methyl 1-methyl-4-phenylpiperidine-3-carboxylate
CID 22649572
Nipecotic acid, 1-methyl-4-phenyl-, propyl ester, hydrobromide, (E)-(+-)-
CID 3044370
methyl 3,4-trans-N-methyl-4-phenylpiperidine-3-carboxylate
CID 6328322
Ethyl 3-(2-fluorobenzyl)-1-[3-(2-oxo-1-piperidinyl)propanoyl]-3-piperidinecarboxylate
CID 45184971
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate (CID 15405466) is ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate?
The InChIKey is VLLPYAIUEKEIRQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-3-21-15(20)13-11(8-12(18)17(2)14(13)19)9-4-6-10(16)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate?
ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 15405466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).