ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate

C12H19NO2 — CID 12885283

IUPACethyl 4-butan-2-yl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)CC)C=C1
InChIInChI=1S/C12H19NO2/c1-4-10(3)11-6-8-13(9-7-11)12(14)15-5-2/h6-11H,4-5H2,1-3H3
InChIKeyNSXFYGYXFBGLKL-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.15
Rot. Bonds3

About ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate

ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate (PubChem CID 12885283) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-butan-2-yl-4H-pyridine-1-carboxylate
PubChem CID12885283
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 4-butan-2-yl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)CC)C=C1
InChIInChI=1S/C12H19NO2/c1-4-10(3)11-6-8-13(9-7-11)12(14)15-5-2/h6-11H,4-5H2,1-3H3
InChIKeyNSXFYGYXFBGLKL-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1-ethoxycarbonyl-4H-pyridin-4-yl)-4H-pyridine-1-carboxylate
CID 318268
methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
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
ethyl 4-cyclohexyl-4H-pyridine-1-carboxylate
CID 20741917
ethyl 4-tert-butyl-2,3-dimethyl-1(4H)-pyridinecarboxylate
CID 21295837
methyl 3-methyl-4-propyl-4H-pyridine-1-carboxylate
CID 59252735
ethyl 4-isopropyl-3-methylpyridine-1(4H)-carboxylate
CID 90317966
Ethyl 4,4-diethylpyridine-1-carboxylate
CID 154423306
Lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10538186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate (CID 12885283) is ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(C(C)CC)C=C1.
What is the InChIKey of ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The InChIKey is NSXFYGYXFBGLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-10(3)11-6-8-13(9-7-11)12(14)15-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butan-2-yl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 12885283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).