methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate

C20H26FNO5 — CID 131730452

IUPACmethyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C20H26FNO5/c1-3-27-19(24)13-18(23)15-10-11-22(20(25)26-2)17(12-15)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyJKEXPZCSGLGXHB-RDJZCZTQSA-N
MW379.43 g/mol
LogP3.13
Rot. Bonds7

About methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate

methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 131730452) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID131730452
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Namemethyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C20H26FNO5/c1-3-27-19(24)13-18(23)15-10-11-22(20(25)26-2)17(12-15)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyJKEXPZCSGLGXHB-RDJZCZTQSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
Ethyl 1-(3-methoxypropanoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190376
Ethyl 1-(cyclopropylmethyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16187338
Ethyl 4-(3-fluorobenzyl)-1-(methoxyacetyl)piperidine-4-carboxylate
CID 16190572
Ethyl 1-(cyclobutylcarbonyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16191141
ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate
CID 16189993
ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate
CID 16192324
1-O-tert-butyl 3-O-ethyl 2-butyl-4-phenylpiperidine-1,3-dicarboxylate
CID 168290958
3-[(4-Fluorophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
CID 135365270
Ethyl 1-(2-oxo-3-phenylpropanoyl)piperidine-2-carboxylate
CID 9861245
Hydrocinnamic acid, 3-(2'-methylpiperidino)propyl ester
CID 64914
Benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 10449485

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate (CID 131730452) is methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate is CCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](CCc2ccc(F)cc2)C1.
What is the InChIKey of methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is JKEXPZCSGLGXHB-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-3-27-19(24)13-18(23)15-10-11-22(20(25)26-2)17(12-15)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 131730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).