ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate

C12H22N2O2 — CID 743495

IUPACethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate
SMILESCC=C(C)CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H22N2O2/c1-4-11(3)10-13-6-8-14(9-7-13)12(15)16-5-2/h4H,5-10H2,1-3H3
InChIKeyMYVYYGPSMGVJEL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.73
Rot. Bonds3

About ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate

ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate (PubChem CID 743495) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate
PubChem CID743495
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate
SMILESCC=C(C)CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H22N2O2/c1-4-11(3)10-13-6-8-14(9-7-13)12(15)16-5-2/h4H,5-10H2,1-3H3
InChIKeyMYVYYGPSMGVJEL-UHFFFAOYSA-N
XLogP1.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate (CID 743495) is ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate is CC=C(C)CN1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate?
The InChIKey is MYVYYGPSMGVJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-11(3)10-13-6-8-14(9-7-13)12(15)16-5-2/h4H,5-10H2,1-3H3.
What are the key properties of ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate?
ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylbut-2-enyl)piperazine-1-carboxylate is sourced from PubChem (CID 743495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).