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'}

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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).