ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate

C12H17NO4 — CID 13122726

IUPACethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)C(=O)OC)C=C1
InChIInChI=1S/C12H17NO4/c1-4-17-12(15)13-7-5-10(6-8-13)9(2)11(14)16-3/h5-10H,4H2,1-3H3
InChIKeyCZPUHXCFDPGWCJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.91
Rot. Bonds3

About ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate

ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate (PubChem CID 13122726) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
PubChem CID13122726
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)C(=O)OC)C=C1
InChIInChI=1S/C12H17NO4/c1-4-17-12(15)13-7-5-10(6-8-13)9(2)11(14)16-3/h5-10H,4H2,1-3H3
InChIKeyCZPUHXCFDPGWCJ-UHFFFAOYSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1-ethoxycarbonyl-4H-pyridin-4-yl)-4H-pyridine-1-carboxylate
CID 318268
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
CID 15525620
ethyl 4-(3-ethoxy-3-oxopropyl)-3-fluoro-4H-pyridine-1-carboxylate
CID 10265195
methyl 3-bromo-4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
CID 11109466
methyl 4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
CID 14918496
dimethyl 2-[(E)-2-[acetyl(methyl)amino]ethenyl]butanedioate
CID 16065522
1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate
CID 101419540
1-tert-butyl 3-methyl (3R)-1,2,3,4-tetrahydropyridine-1,3-dicarboxylate
CID 141161116
ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
CID 10797991
2-(1-methoxycarbonyl-4H-pyridin-4-yl)-3-methylbutanoic acid
CID 11536029
2-(1-methoxycarbonyl-4H-pyridin-4-yl)butanoic acid
CID 11550352
2-(1-methoxycarbonyl-4H-pyridin-4-yl)acetic acid
CID 11593610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate (CID 13122726) is ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(C(C)C(=O)OC)C=C1.
What is the InChIKey of ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
The InChIKey is CZPUHXCFDPGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-12(15)13-7-5-10(6-8-13)9(2)11(14)16-3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate is sourced from PubChem (CID 13122726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).