tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate

C13H22N2O3 — CID 141339692

IUPACtert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C2\CO2)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-8-6-14(7-9-15)5-4-11-10-17-11/h4H,5-10H2,1-3H3/b11-4+
InChIKeyNZTBVYWXOVPEEX-NYYWCZLTSA-N
MW254.33 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate

tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate (PubChem CID 141339692) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate
PubChem CID141339692
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C2\CO2)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-8-6-14(7-9-15)5-4-11-10-17-11/h4H,5-10H2,1-3H3/b11-4+
InChIKeyNZTBVYWXOVPEEX-NYYWCZLTSA-N
XLogP1.45
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
CID 104933613
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate
CID 177230547
tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate
CID 70649261
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate (CID 141339692) is tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C/C=C2\CO2)CC1.
What is the InChIKey of tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate?
The InChIKey is NZTBVYWXOVPEEX-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-8-6-14(7-9-15)5-4-11-10-17-11/h4H,5-10H2,1-3H3/b11-4+.
What are the key properties of tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 141339692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).