tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate

C25H38N2O6 — CID 10389621

IUPACtert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C(=C/CCC/C=C2\CCCN(C(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C25H38N2O6/c1-24(2,3)32-22(30)26-16-10-14-18(20(26)28)12-8-7-9-13-19-15-11-17-27(21(19)29)23(31)33-25(4,5)6/h12-13H,7-11,14-17H2,1-6H3/b18-12-,19-13+
InChIKeyCIXZHTQWGXIPIC-MGYAYREDSA-N
MW462.59 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate

tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate (PubChem CID 10389621) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
PubChem CID10389621
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Nametert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C(=C/CCC/C=C2\CCCN(C(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C25H38N2O6/c1-24(2,3)32-22(30)26-16-10-14-18(20(26)28)12-8-7-9-13-19-15-11-17-27(21(19)29)23(31)33-25(4,5)6/h12-13H,7-11,14-17H2,1-6H3/b18-12-,19-13+
InChIKeyCIXZHTQWGXIPIC-MGYAYREDSA-N
XLogP5.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxopyrrolidine-1-carboxylate
CID 164561979
tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
CID 140686786
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779
tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
CID 20872897
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
CID 173063866
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate
CID 67329189
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate (CID 10389621) is tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C(=C/CCC/C=C2\CCCN(C(=O)OC(C)(C)C)C2=O)C1=O.
What is the InChIKey of tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate?
The InChIKey is CIXZHTQWGXIPIC-MGYAYREDSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-24(2,3)32-22(30)26-16-10-14-18(20(26)28)12-8-7-9-13-19-15-11-17-27(21(19)29)23(31)33-25(4,5)6/h12-13H,7-11,14-17H2,1-6H3/b18-12-,19-13+.
What are the key properties of tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate?
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 10389621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).