ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate

C12H17NO2 — CID 15093743

IUPACethyl 4-but-3-enyl-4H-pyridine-1-carboxylate
SMILESC=CCCC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C12H17NO2/c1-3-5-6-11-7-9-13(10-8-11)12(14)15-4-2/h3,7-11H,1,4-6H2,2H3
InChIKeyXKBOSQCOGCNTJS-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.07
Rot. Bonds4

About ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate

ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate (PubChem CID 15093743) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-but-3-enyl-4H-pyridine-1-carboxylate
PubChem CID15093743
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 4-but-3-enyl-4H-pyridine-1-carboxylate
SMILESC=CCCC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C12H17NO2/c1-3-5-6-11-7-9-13(10-8-11)12(14)15-4-2/h3,7-11H,1,4-6H2,2H3
InChIKeyXKBOSQCOGCNTJS-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
ethyl 4-(1-ethoxycarbonyl-4H-pyridin-4-yl)-4H-pyridine-1-carboxylate
CID 318268
(3,3-difluoro-4-methylpent-4-enyl) 4-ethyl-4H-pyridine-1-carboxylate
CID 155245618
methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
methyl 3-methyl-4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 86116559
Ethyl 8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
CID 318261
Ethyl 1,1-dimethyl-6-azaspiro[2.5]octa-4,7-diene-6-carboxylate
CID 276445
ethyl 4-pentyl-4H-pyridine-1-carboxylate
CID 13418206
propyl 4H-pyridine-1-carboxylate
CID 17998218
ethyl 4-cyclohexyl-4H-pyridine-1-carboxylate
CID 20741917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate (CID 15093743) is ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate is C=CCCC1C=CN(C(=O)OCC)C=C1.
What is the InChIKey of ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate?
The InChIKey is XKBOSQCOGCNTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-5-6-11-7-9-13(10-8-11)12(14)15-4-2/h3,7-11H,1,4-6H2,2H3.
What are the key properties of ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate?
ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-but-3-enyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 15093743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).