5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate

C17H21NO8 — CID 6999262

IUPAC5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)c1ccc(C(=O)O[C@H](C)C(=O)OCC)nc1
InChIInChI=1S/C17H21NO8/c1-5-23-14(19)10(3)25-16(21)12-7-8-13(18-9-12)17(22)26-11(4)15(20)24-6-2/h7-11H,5-6H2,1-4H3/t10-,11+/m0/s1
InChIKeyMDMXSLKOLRDDAY-WDEREUQCSA-N
MW367.35 g/mol
LogP1.30
Rot. Bonds8

About 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate

5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate (PubChem CID 6999262) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
PubChem CID6999262
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)c1ccc(C(=O)O[C@H](C)C(=O)OCC)nc1
InChIInChI=1S/C17H21NO8/c1-5-23-14(19)10(3)25-16(21)12-7-8-13(18-9-12)17(22)26-11(4)15(20)24-6-2/h7-11H,5-6H2,1-4H3/t10-,11+/m0/s1
InChIKeyMDMXSLKOLRDDAY-WDEREUQCSA-N
XLogP1.30
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate
CID 14210543
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
CID 19746975
ethyl 5-[(3-methyl-2-oxobutyl)carbamoyl]pyridine-2-carboxylate
CID 158862567
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate
CID 139613544
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655692
methyl 6-(1-ethoxyethenyl)pyridine-3-carboxylate
CID 166150412
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760637
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
5-(1-ethoxy-1-oxopropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794956
methyl 6-(5-ethoxycarbonyl-2-pyridinyl)pyridazine-3-carboxylate
CID 122554528

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate?
The IUPAC name of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate (CID 6999262) is 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate?
The canonical SMILES for 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate is CCOC(=O)[C@H](C)OC(=O)c1ccc(C(=O)O[C@H](C)C(=O)OCC)nc1.
What is the InChIKey of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate?
The InChIKey is MDMXSLKOLRDDAY-WDEREUQCSA-N. The full InChI is InChI=1S/C17H21NO8/c1-5-23-14(19)10(3)25-16(21)12-7-8-13(18-9-12)17(22)26-11(4)15(20)24-6-2/h7-11H,5-6H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate?
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate has a molecular weight of 367.35 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate is sourced from PubChem (CID 6999262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).