ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate

C12H21N3O3 — CID 78908848

IUPACethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate
SMILESC=CCNCC(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H21N3O3/c1-3-5-13-10-11(16)14-6-8-15(9-7-14)12(17)18-4-2/h3,13H,1,4-10H2,2H3
InChIKeyZFSHTKOLUYKRPY-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.06
Rot. Bonds5

About ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate (PubChem CID 78908848) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate
PubChem CID78908848
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate
SMILESC=CCNCC(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H21N3O3/c1-3-5-13-10-11(16)14-6-8-15(9-7-14)12(17)18-4-2/h3,13H,1,4-10H2,2H3
InChIKeyZFSHTKOLUYKRPY-UHFFFAOYSA-N
XLogP0.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate (CID 78908848) is ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate is C=CCNCC(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is ZFSHTKOLUYKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-5-13-10-11(16)14-6-8-15(9-7-14)12(17)18-4-2/h3,13H,1,4-10H2,2H3.
What are the key properties of ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 78908848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).