ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate

C13H19N3O2 — CID 54154562

IUPACethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCC#N)CC1C#N
InChIInChI=1S/C13H19N3O2/c1-2-18-13(17)16-8-6-11(5-3-4-7-14)9-12(16)10-15/h11-12H,2-6,8-9H2,1H3
InChIKeyOKCUSZRELIFEIB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate

ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate (PubChem CID 54154562) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate
PubChem CID54154562
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCC#N)CC1C#N
InChIInChI=1S/C13H19N3O2/c1-2-18-13(17)16-8-6-11(5-3-4-7-14)9-12(16)10-15/h11-12H,2-6,8-9H2,1H3
InChIKeyOKCUSZRELIFEIB-UHFFFAOYSA-N
XLogP2.44
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-4-(3-cyanopropyl)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 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate (CID 54154562) is ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(CCCC#N)CC1C#N.
What is the InChIKey of ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate?
The InChIKey is OKCUSZRELIFEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-18-13(17)16-8-6-11(5-3-4-7-14)9-12(16)10-15/h11-12H,2-6,8-9H2,1H3.
What are the key properties of ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate?
ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-(3-cyanopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 54154562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).