ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate

C14H21ClNO5P — CID 58944751

IUPACethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)nc1)P(=O)(OCC)OCC
InChIInChI=1S/C14H21ClNO5P/c1-4-19-14(17)12(22(18,20-5-2)21-6-3)9-11-7-8-13(15)16-10-11/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyLQSPDUZABONKHM-UHFFFAOYSA-N
MW349.75 g/mol
LogP3.48
Rot. Bonds9

About ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate

ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate (PubChem CID 58944751) has the molecular formula C14H21ClNO5P and a molecular weight of 349.75 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
PubChem CID58944751
Molecular FormulaC14H21ClNO5P
Molecular Weight349.75 g/mol
Exact Mass349.08
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)nc1)P(=O)(OCC)OCC
InChIInChI=1S/C14H21ClNO5P/c1-4-19-14(17)12(22(18,20-5-2)21-6-3)9-11-7-8-13(15)16-10-11/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyLQSPDUZABONKHM-UHFFFAOYSA-N
XLogP3.48
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 86600165
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 165343935
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate (CID 58944751) is ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate is CCOC(=O)C(Cc1ccc(Cl)nc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate?
The InChIKey is LQSPDUZABONKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClNO5P/c1-4-19-14(17)12(22(18,20-5-2)21-6-3)9-11-7-8-13(15)16-10-11/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate?
ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate has a molecular weight of 349.75 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 58944751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).