methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate

C34H38N4O12 — CID 157241289

IUPACmethyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc[n+]([O-])c1C.COC(=O)c1cccnc1C.COC(=O)c1cccnc1CO.COC(=O)c1cccnc1COC(C)=O
InChIInChI=1S/C10H11NO4.2C8H9NO3.C8H9NO2/c1-7(12)15-6-9-8(10(13)14-2)4-3-5-11-9;1-6-7(8(10)12-2)4-3-5-9(6)11;1-12-8(11)6-3-2-4-9-7(6)5-10;1-6-7(8(10)11-2)4-3-5-9-6/h3-5H,6H2,1-2H3;3-5H,1-2H3;2-4,10H,5H2,1H3;3-5H,1-2H3
InChIKeyJPUPDXOFLCZBJI-UHFFFAOYSA-N
MW694.69 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate

methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate (PubChem CID 157241289) has the molecular formula C34H38N4O12 and a molecular weight of 694.69 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate
PubChem CID157241289
Molecular FormulaC34H38N4O12
Molecular Weight694.69 g/mol
Exact Mass694.25
IUPAC Namemethyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc[n+]([O-])c1C.COC(=O)c1cccnc1C.COC(=O)c1cccnc1CO.COC(=O)c1cccnc1COC(C)=O
InChIInChI=1S/C10H11NO4.2C8H9NO3.C8H9NO2/c1-7(12)15-6-9-8(10(13)14-2)4-3-5-11-9;1-6-7(8(10)12-2)4-3-5-9(6)11;1-12-8(11)6-3-2-4-9-7(6)5-10;1-6-7(8(10)11-2)4-3-5-9-6/h3-5H,6H2,1-2H3;3-5H,1-2H3;2-4,10H,5H2,1H3;3-5H,1-2H3
InChIKeyJPUPDXOFLCZBJI-UHFFFAOYSA-N
XLogP2.88
TPSA217.34 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

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CID 4476
Nicomol
CID 34081
3-Pyridinecarboxylic acid, 2-(butyl(3-pyridinylcarbonyl)amino)ethyl ester, hemihydrate
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2-[2-(3-Carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
CID 57058294
2-[2-(2-Carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
CID 57309166
[3-(Pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
CID 101248686
4,4'-Bipyridinium bis(2-carboxypyridine-3-carboxylate)
CID 139075897
Bisnicotinate tetraethyleneglycol
CID 139159809
2,6-Pyridine dimethanol dinicotinoate
CID 167004
[3-(Pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate;hydrochloride
CID 14748796
methyl 2-[(E)-2-[3,5,6-tris[(E)-2-(3-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 19937786
Methyl 2-(acetyloxymethyl)-1-oxidopyridin-1-ium-3-carboxylate
CID 20163987

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate (CID 157241289) is methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate is COC(=O)c1ccc[n+]([O-])c1C.COC(=O)c1cccnc1C.COC(=O)c1cccnc1CO.COC(=O)c1cccnc1COC(C)=O.
What is the InChIKey of methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate?
The InChIKey is JPUPDXOFLCZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.2C8H9NO3.C8H9NO2/c1-7(12)15-6-9-8(10(13)14-2)4-3-5-11-9;1-6-7(8(10)12-2)4-3-5-9(6)11;1-12-8(11)6-3-2-4-9-7(6)5-10;1-6-7(8(10)11-2)4-3-5-9-6/h3-5H,6H2,1-2H3;3-5H,1-2H3;2-4,10H,5H2,1H3;3-5H,1-2H3.
What are the key properties of methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate?
methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate has a molecular weight of 694.69 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate is sourced from PubChem (CID 157241289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).