tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate

C12H20N2O3 — CID 54452384

IUPACtert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C12H20N2O3/c1-5-6-13-7-8-14(9-10(13)15)11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3
InChIKeyWVVFHNJMAJLONX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.25
Rot. Bonds2

About tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate

tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate (PubChem CID 54452384) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate
PubChem CID54452384
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C12H20N2O3/c1-5-6-13-7-8-14(9-10(13)15)11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3
InChIKeyWVVFHNJMAJLONX-UHFFFAOYSA-N
XLogP1.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-acryloylpiperazine-1-carboxylate
CID 58593060
Tert-butyl 2-methyl-3-oxo-4-(prop-2-en-1-yl)piperazine-1-carboxylate
CID 155820721
AG-H-08867
CID 11276205
tert-Butyl 4-ethyl-3-oxopiperazine-1-carboxylate
CID 18783917
Tert-butyl 4-(3-methylbut-2-enyl)piperazine-1-carboxylate
CID 132511927
Tert-butyl 4-(but-3-enoyl)piperazine-1-carboxylate
CID 18407647
Tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate
CID 18783916
Tert-butyl 4-(but-3-en-1-yl)piperazine-1-carboxylate
CID 22080942
4-Dimethylcarbamoylmethyl-piperazine-1-carboxylic acid tert-butyl ester
CID 57420341
4-(2-Dimethylamino-acetyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 57431942
Tert-butyl 4-but-3-enyl-3-oxopiperazine-1-carboxylate
CID 57445033
Tert-butyl 3,5-dioxo-4-prop-2-enylpiperazine-1-carboxylate
CID 57736254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate (CID 54452384) is tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate is C=CCN1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is WVVFHNJMAJLONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-6-13-7-8-14(9-10(13)15)11(16)17-12(2,3)4/h5H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate?
tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 54452384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).