methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate

C9H9F2NO4 — CID 171865158

IUPACmethyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)nc(F)c1
InChIInChI=1S/C9H9F2NO4/c1-16-9(15)8(14)7(13)4-2-5(10)12-6(11)3-4/h2-3,7-8,13-14H,1H3
InChIKeyPPTXWZATXJCJAL-UHFFFAOYSA-N
MW233.17 g/mol
LogP-0.07
Rot. Bonds3

About methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate

methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate (PubChem CID 171865158) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
PubChem CID171865158
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Namemethyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)nc(F)c1
InChIInChI=1S/C9H9F2NO4/c1-16-9(15)8(14)7(13)4-2-5(10)12-6(11)3-4/h2-3,7-8,13-14H,1H3
InChIKeyPPTXWZATXJCJAL-UHFFFAOYSA-N
XLogP-0.07
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171865169
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrimidine-2-carboxylate
CID 171864430
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 72796767
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate (CID 171865158) is methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(F)nc(F)c1.
What is the InChIKey of methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate?
The InChIKey is PPTXWZATXJCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c1-16-9(15)8(14)7(13)4-2-5(10)12-6(11)3-4/h2-3,7-8,13-14H,1H3.
What are the key properties of methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate?
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate has a molecular weight of 233.17 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).