tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate

C16H20N2O3 — CID 57037207

IUPACtert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1=Cc1ccccc1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)13(18)11-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,19)
InChIKeyTZTZQTURCAKCEX-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate

tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate (PubChem CID 57037207) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate
PubChem CID57037207
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1=Cc1ccccc1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)13(18)11-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,19)
InChIKeyTZTZQTURCAKCEX-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate (CID 57037207) is tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)C1=Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate?
The InChIKey is TZTZQTURCAKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)13(18)11-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate?
tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 57037207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).