sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate

C13H16NNaO6 — CID 141327620

IUPACsodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate
SMILESCCOC(=O)C1=CNC=C(C(=O)OC(C)(C)C(=O)[O-])C1.[Na+]
InChIInChI=1S/C13H17NO6.Na/c1-4-19-10(15)8-5-9(7-14-6-8)11(16)20-13(2,3)12(17)18;/h6-7,14H,4-5H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyQAQODQQTPKFHEP-UHFFFAOYSA-M
MW305.26 g/mol
LogP-3.61
Rot. Bonds5

About sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate

sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate (PubChem CID 141327620) has the molecular formula C13H16NNaO6 and a molecular weight of 305.26 g/mol. Its IUPAC name is sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate
PubChem CID141327620
Molecular FormulaC13H16NNaO6
Molecular Weight305.26 g/mol
Exact Mass305.09
IUPAC Namesodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate
SMILESCCOC(=O)C1=CNC=C(C(=O)OC(C)(C)C(=O)[O-])C1.[Na+]
InChIInChI=1S/C13H17NO6.Na/c1-4-19-10(15)8-5-9(7-14-6-8)11(16)20-13(2,3)12(17)18;/h6-7,14H,4-5H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyQAQODQQTPKFHEP-UHFFFAOYSA-M
XLogP-3.61
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-3.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
5-(3-aminoprop-2-enoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 69325426
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 6-methyl-3-methylidene-2,4-dihydro-1H-pyridazine-5-carboxylate
CID 3330953
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate?
The IUPAC name of sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate (CID 141327620) is sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate.
What is the SMILES notation for sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate?
The canonical SMILES for sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate is CCOC(=O)C1=CNC=C(C(=O)OC(C)(C)C(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate?
The InChIKey is QAQODQQTPKFHEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO6.Na/c1-4-19-10(15)8-5-9(7-14-6-8)11(16)20-13(2,3)12(17)18;/h6-7,14H,4-5H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate?
sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate has a molecular weight of 305.26 g/mol, XLogP of -3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-ethoxycarbonyl-1,4-dihydropyridine-3-carbonyl)oxy-2-methylpropanoate is sourced from PubChem (CID 141327620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).