tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate

C21H24FNO6 — CID 59004194

IUPACtert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate
SMILESCCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H24FNO6/c1-5-28-19(26)18(25)15-10-11-23(20(27)29-21(2,3)4)16(17(15)24)12-13-6-8-14(22)9-7-13/h6-9,12,15H,5,10-11H2,1-4H3/b16-12-
InChIKeyJGDRBMBIIZBDRC-VBKFSLOCSA-N
MW405.42 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate

tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate (PubChem CID 59004194) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate
PubChem CID59004194
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Nametert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate
SMILESCCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H24FNO6/c1-5-28-19(26)18(25)15-10-11-23(20(27)29-21(2,3)4)16(17(15)24)12-13-6-8-14(22)9-7-13/h6-9,12,15H,5,10-11H2,1-4H3/b16-12-
InChIKeyJGDRBMBIIZBDRC-VBKFSLOCSA-N
XLogP3.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate
CID 59006400
ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
CID 59836265
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate
CID 67390804
1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate
CID 59326554
7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83763781
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 141356487
ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate (CID 59004194) is tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate is CCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate?
The InChIKey is JGDRBMBIIZBDRC-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-5-28-19(26)18(25)15-10-11-23(20(27)29-21(2,3)4)16(17(15)24)12-13-6-8-14(22)9-7-13/h6-9,12,15H,5,10-11H2,1-4H3/b16-12-.
What are the key properties of tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate?
tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 59004194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).