ethyl 3-(oxomethylidene)piperazine-2-carboxylate

C8H12N2O3 — CID 176536438

IUPACethyl 3-(oxomethylidene)piperazine-2-carboxylate
SMILESCCOC(=O)C1NCCNC1=C=O
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)7-6(5-11)9-3-4-10-7/h7,9-10H,2-4H2,1H3
InChIKeyNXSWXLHYGNVGOI-UHFFFAOYSA-N
MW184.19 g/mol
LogP-1.17
Rot. Bonds2

About ethyl 3-(oxomethylidene)piperazine-2-carboxylate

ethyl 3-(oxomethylidene)piperazine-2-carboxylate (PubChem CID 176536438) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-(oxomethylidene)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(oxomethylidene)piperazine-2-carboxylate
PubChem CID176536438
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 3-(oxomethylidene)piperazine-2-carboxylate
SMILESCCOC(=O)C1NCCNC1=C=O
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)7-6(5-11)9-3-4-10-7/h7,9-10H,2-4H2,1H3
InChIKeyNXSWXLHYGNVGOI-UHFFFAOYSA-N
XLogP-1.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(oxomethylidene)piperazine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-(oxomethylidene)pyrrolidine-2-carboxylate
CID 160845715
ethyl 3-methylidenepyrrolidine-2-carboxylate
CID 23178513
ethyl 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 157046318
ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate
CID 88649350
ethyl piperazine-2-carboxylate
CID 10633257
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
(3-ethoxypyrrolidin-2-ylidene)methanone
CID 176538797
ethyl 4,5,6,7-tetrahydrofuro[2,3-c]pyridine-7-carboxylate
CID 70156183
ethyl (4R)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate
CID 124518603
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
ethyl 2-[(2R)-3-oxopiperazin-2-yl]acetate
CID 730145
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-7-carboxylate;hydrochloride
CID 131664469

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(oxomethylidene)piperazine-2-carboxylate?
The IUPAC name of ethyl 3-(oxomethylidene)piperazine-2-carboxylate (CID 176536438) is ethyl 3-(oxomethylidene)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 3-(oxomethylidene)piperazine-2-carboxylate?
The canonical SMILES for ethyl 3-(oxomethylidene)piperazine-2-carboxylate is CCOC(=O)C1NCCNC1=C=O.
What is the InChIKey of ethyl 3-(oxomethylidene)piperazine-2-carboxylate?
The InChIKey is NXSWXLHYGNVGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-13-8(12)7-6(5-11)9-3-4-10-7/h7,9-10H,2-4H2,1H3.
What are the key properties of ethyl 3-(oxomethylidene)piperazine-2-carboxylate?
ethyl 3-(oxomethylidene)piperazine-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(oxomethylidene)piperazine-2-carboxylate is sourced from PubChem (CID 176536438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).