ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate

C17H28NO7P — CID 18761556

IUPACethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(CC(OC)OC)P(=O)(OCC)OCC)nc1
InChIInChI=1S/C17H28NO7P/c1-6-23-17(19)13-9-10-14(18-12-13)15(11-16(21-4)22-5)26(20,24-7-2)25-8-3/h9-10,12,15-16H,6-8,11H2,1-5H3
InChIKeyWKYKTOKPCSFAIQ-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.57
Rot. Bonds12

About ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate

ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate (PubChem CID 18761556) has the molecular formula C17H28NO7P and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate
PubChem CID18761556
Molecular FormulaC17H28NO7P
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Nameethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(CC(OC)OC)P(=O)(OCC)OCC)nc1
InChIInChI=1S/C17H28NO7P/c1-6-23-17(19)13-9-10-14(18-12-13)15(11-16(21-4)22-5)26(20,24-7-2)25-8-3/h9-10,12,15-16H,6-8,11H2,1-5H3
InChIKeyWKYKTOKPCSFAIQ-UHFFFAOYSA-N
XLogP3.57
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
methyl 6-(5-ethoxycarbonyl-2-pyridinyl)pyridazine-3-carboxylate
CID 122554528
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521
ethyl 6-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 103866910
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330
ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate
CID 10988996
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
2,6-bis[diethoxyphosphoryl(fluoro)methyl]pyridine
CID 10501969
ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate (CID 18761556) is ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(C(CC(OC)OC)P(=O)(OCC)OCC)nc1.
What is the InChIKey of ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate?
The InChIKey is WKYKTOKPCSFAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO7P/c1-6-23-17(19)13-9-10-14(18-12-13)15(11-16(21-4)22-5)26(20,24-7-2)25-8-3/h9-10,12,15-16H,6-8,11H2,1-5H3.
What are the key properties of ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate?
ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-diethoxyphosphoryl-3,3-dimethoxypropyl)pyridine-3-carboxylate is sourced from PubChem (CID 18761556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).