ethyl 4-(oxomethylidene)piperidine-1-carboxylate

C9H13NO3 — CID 142340220

IUPACethyl 4-(oxomethylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C=O)CC1
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)10-5-3-8(7-11)4-6-10/h2-6H2,1H3
InChIKeyLPZKLNNHVUTKDX-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.00
Rot. Bonds1

About ethyl 4-(oxomethylidene)piperidine-1-carboxylate

ethyl 4-(oxomethylidene)piperidine-1-carboxylate (PubChem CID 142340220) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 4-(oxomethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxomethylidene)piperidine-1-carboxylate
PubChem CID142340220
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl 4-(oxomethylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C=O)CC1
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)10-5-3-8(7-11)4-6-10/h2-6H2,1H3
InChIKeyLPZKLNNHVUTKDX-UHFFFAOYSA-N
XLogP1.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(oxomethylidene)piperidine-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-(oxomethylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(oxomethylidene)piperidine-1-carboxylate (CID 142340220) is ethyl 4-(oxomethylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(oxomethylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(oxomethylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C=O)CC1.
What is the InChIKey of ethyl 4-(oxomethylidene)piperidine-1-carboxylate?
The InChIKey is LPZKLNNHVUTKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-13-9(12)10-5-3-8(7-11)4-6-10/h2-6H2,1H3.
What are the key properties of ethyl 4-(oxomethylidene)piperidine-1-carboxylate?
ethyl 4-(oxomethylidene)piperidine-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxomethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 142340220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).