methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate

C13H17NO9 — CID 129018252

IUPACmethyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
SMILESCOC(=O)c1c(OC)c(=O)c(OC(=O)O)cn1CC(OC)OC
InChIInChI=1S/C13H17NO9/c1-19-8(20-2)6-14-5-7(23-13(17)18)10(15)11(21-3)9(14)12(16)22-4/h5,8H,6H2,1-4H3,(H,17,18)
InChIKeySPQKKFHYBWBWEH-UHFFFAOYSA-N
MW331.28 g/mol
LogP0.32
Rot. Bonds7

About methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate

methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate (PubChem CID 129018252) has the molecular formula C13H17NO9 and a molecular weight of 331.28 g/mol. Its IUPAC name is methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
PubChem CID129018252
Molecular FormulaC13H17NO9
Molecular Weight331.28 g/mol
Exact Mass331.09
IUPAC Namemethyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
SMILESCOC(=O)c1c(OC)c(=O)c(OC(=O)O)cn1CC(OC)OC
InChIInChI=1S/C13H17NO9/c1-19-8(20-2)6-14-5-7(23-13(17)18)10(15)11(21-3)9(14)12(16)22-4/h5,8H,6H2,1-4H3,(H,17,18)
InChIKeySPQKKFHYBWBWEH-UHFFFAOYSA-N
XLogP0.32
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
CID 53469000
methyl 1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 129018248
1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid
CID 122417676
1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
CID 134830452
(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl) hydrogen carbonate
CID 69164316
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957353
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
[1-(3-hydroxy-2-methoxypropyl)-5-methoxy-6-methyl-4-oxo-3-pyridinyl] formate
CID 160640549
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
(7-chloro-1-ethyl-8-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847624
methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 175453243
(7-formyl-6-hydroxy-4-oxo-1-prop-2-enyl-1,8-naphthyridin-3-yl) hydrogen carbonate
CID 88769690

Frequently Asked Questions

What is the IUPAC name of methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
The IUPAC name of methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate (CID 129018252) is methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate.
What is the SMILES notation for methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
The canonical SMILES for methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate is COC(=O)c1c(OC)c(=O)c(OC(=O)O)cn1CC(OC)OC.
What is the InChIKey of methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
The InChIKey is SPQKKFHYBWBWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO9/c1-19-8(20-2)6-14-5-7(23-13(17)18)10(15)11(21-3)9(14)12(16)22-4/h5,8H,6H2,1-4H3,(H,17,18).
What are the key properties of methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate has a molecular weight of 331.28 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate is sourced from PubChem (CID 129018252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).