ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate

C13H22NO5P — CID 139716859

IUPACethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OCC)OCC)C=C1C
InChIInChI=1S/C13H22NO5P/c1-5-17-13(15)14-9-8-12(10-11(14)4)20(16,18-6-2)19-7-3/h8-10,12H,5-7H2,1-4H3
InChIKeyJSCCYLXEODIVLY-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.51
Rot. Bonds6

About ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate

ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate (PubChem CID 139716859) has the molecular formula C13H22NO5P and a molecular weight of 303.30 g/mol. Its IUPAC name is ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate
PubChem CID139716859
Molecular FormulaC13H22NO5P
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Nameethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OCC)OCC)C=C1C
InChIInChI=1S/C13H22NO5P/c1-5-17-13(15)14-9-8-12(10-11(14)4)20(16,18-6-2)19-7-3/h8-10,12H,5-7H2,1-4H3
InChIKeyJSCCYLXEODIVLY-UHFFFAOYSA-N
XLogP3.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Diisopropyl-1-ethoxycarbonyl-1,4-dihydropyridine-4-phosphonate
CID 11652617
ethyl 2-dimethoxyphosphoryl-2H-pyridine-1-carboxylate
CID 15573722
ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate
CID 15573723
Dimethyl n-ethoxycarbonyl-1,4-dihydropyridine-4-phosphonate
CID 15573725
diethyl N-ethoxycarbonyl-1,4-dihydropyridine-4-phosphonate
CID 15573726
ethyl 4-diethoxyphosphoryl-3-methyl-4H-pyridine-1-carboxylate
CID 53855506
diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate
CID 67705497
(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid
CID 67762432
(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium
CID 67873718
[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid
CID 70393104
ethyl 4-dimethoxyphosphanyl-4H-pyridine-1-carboxylate
CID 142001748
(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid
CID 154450847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate (CID 139716859) is ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(P(=O)(OCC)OCC)C=C1C.
What is the InChIKey of ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate?
The InChIKey is JSCCYLXEODIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO5P/c1-5-17-13(15)14-9-8-12(10-11(14)4)20(16,18-6-2)19-7-3/h8-10,12H,5-7H2,1-4H3.
What are the key properties of ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate?
ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate has a molecular weight of 303.30 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-diethoxyphosphoryl-2-methyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 139716859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).