tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate

C22H26FNO6 — CID 59006400

IUPACtert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate
SMILESCCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)C/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H26FNO6/c1-5-29-20(27)19(26)17-10-11-24(21(28)30-22(2,3)4)13-15(18(17)25)12-14-6-8-16(23)9-7-14/h6-9,12,17H,5,10-11,13H2,1-4H3/b15-12+
InChIKeyNXZOMHPNAVMJNP-NTCAYCPXSA-N
MW419.45 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate

tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate (PubChem CID 59006400) has the molecular formula C22H26FNO6 and a molecular weight of 419.45 g/mol. Its IUPAC name is tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate
PubChem CID59006400
Molecular FormulaC22H26FNO6
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Nametert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate
SMILESCCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)C/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H26FNO6/c1-5-29-20(27)19(26)17-10-11-24(21(28)30-22(2,3)4)13-15(18(17)25)12-14-6-8-16(23)9-7-14/h6-9,12,17H,5,10-11,13H2,1-4H3/b15-12+
InChIKeyNXZOMHPNAVMJNP-NTCAYCPXSA-N
XLogP3.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.17
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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Related Compounds

tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate
CID 59004194
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 7-ethoxy-9-[(4-fluorophenyl)methylidene]-1,2,8-trioxo-4-azaspiro[2.6]nonane-4-carboxylate
CID 67390804
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate
CID 6298834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate (CID 59006400) is tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate is CCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)C/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate?
The InChIKey is NXZOMHPNAVMJNP-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26FNO6/c1-5-29-20(27)19(26)17-10-11-24(21(28)30-22(2,3)4)13-15(18(17)25)12-14-6-8-16(23)9-7-14/h6-9,12,17H,5,10-11,13H2,1-4H3/b15-12+.
What are the key properties of tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate?
tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate is sourced from PubChem (CID 59006400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).