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

C16H18N2O2 — CID 155550069

IUPACethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C/C#Cc2cccc(C)n2)C1
InChIInChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-
InChIKeyNDVDBJIRXMBDOD-AUWJEWJLSA-N
MW270.33 g/mol
LogP2.53
Rot. Bonds1

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

ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate (PubChem CID 155550069) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate
PubChem CID155550069
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C/C#Cc2cccc(C)n2)C1
InChIInChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-
InChIKeyNDVDBJIRXMBDOD-AUWJEWJLSA-N
XLogP2.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.53
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 (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate (CID 155550069) is ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate is CCOC(=O)N1CC/C(=C/C#Cc2cccc(C)n2)C1.
What is the InChIKey of ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate?
The InChIKey is NDVDBJIRXMBDOD-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-.
What are the key properties of ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate?
ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).