tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate

C22H30N2O4 — CID 91209924

IUPACtert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate
SMILESCC(=O)C(=Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30N2O4/c1-15-7-8-16(2)18(13-15)14-19(17(3)25)20(26)23-9-11-24(12-10-23)21(27)28-22(4,5)6/h7-8,13-14H,9-12H2,1-6H3
InChIKeyKOXXSHQOMOHDJQ-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate (PubChem CID 91209924) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate
PubChem CID91209924
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate
SMILESCC(=O)C(=Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30N2O4/c1-15-7-8-16(2)18(13-15)14-19(17(3)25)20(26)23-9-11-24(12-10-23)21(27)28-22(4,5)6/h7-8,13-14H,9-12H2,1-6H3
InChIKeyKOXXSHQOMOHDJQ-UHFFFAOYSA-N
XLogP3.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2E)-2-[(2,4-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate
CID 87680525
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[(E)-3,3,3-trifluoro-1-(2-methylphenyl)prop-1-en-2-yl]piperazine-1-carboxylate
CID 122389590
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate (CID 91209924) is tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate is CC(=O)C(=Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate?
The InChIKey is KOXXSHQOMOHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-15-7-8-16(2)18(13-15)14-19(17(3)25)20(26)23-9-11-24(12-10-23)21(27)28-22(4,5)6/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 91209924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).