tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate

C13H20N2O5 — CID 176523151

IUPACtert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate
SMILESCCOC1(C)C(=O)NC(=C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O5/c1-6-19-13(5)10(17)14-9(8-16)7-15(13)11(18)20-12(2,3)4/h6-7H2,1-5H3,(H,14,17)
InChIKeyFCGRWHBFLCSOMN-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.82
Rot. Bonds2

About tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate

tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate (PubChem CID 176523151) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate
PubChem CID176523151
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Nametert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate
SMILESCCOC1(C)C(=O)NC(=C=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O5/c1-6-19-13(5)10(17)14-9(8-16)7-15(13)11(18)20-12(2,3)4/h6-7H2,1-5H3,(H,14,17)
InChIKeyFCGRWHBFLCSOMN-UHFFFAOYSA-N
XLogP0.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-diethyl-5,5-dimethylpiperazine-1-carboxylate
CID 90013842
tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
CID 90205644
1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 169131306
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123588161
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate (CID 176523151) is tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate is CCOC1(C)C(=O)NC(=C=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate?
The InChIKey is FCGRWHBFLCSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-6-19-13(5)10(17)14-9(8-16)7-15(13)11(18)20-12(2,3)4/h6-7H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate?
tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate is sourced from PubChem (CID 176523151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).