ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate

C15H16N2O2 — CID 155530468

IUPACethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(=CC#Cc2cccc(C)n2)C1
InChIInChI=1S/C15H16N2O2/c1-3-19-15(18)17-10-13(11-17)7-5-9-14-8-4-6-12(2)16-14/h4,6-8H,3,10-11H2,1-2H3
InChIKeyDXTREIAZUWFIHU-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.14
Rot. Bonds1

About ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate

ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate (PubChem CID 155530468) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate
PubChem CID155530468
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(=CC#Cc2cccc(C)n2)C1
InChIInChI=1S/C15H16N2O2/c1-3-19-15(18)17-10-13(11-17)7-5-9-14-8-4-6-12(2)16-14/h4,6-8H,3,10-11H2,1-2H3
InChIKeyDXTREIAZUWFIHU-UHFFFAOYSA-N
XLogP2.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate?
The IUPAC name of ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate (CID 155530468) is ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate is CCOC(=O)N1CC(=CC#Cc2cccc(C)n2)C1.
What is the InChIKey of ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate?
The InChIKey is DXTREIAZUWFIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-19-15(18)17-10-13(11-17)7-5-9-14-8-4-6-12(2)16-14/h4,6-8H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate?
ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]azetidine-1-carboxylate is sourced from PubChem (CID 155530468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).