bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate

C19H25NO8 — CID 14210543

IUPACbis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate
SMILESCC(C)OC(=O)C(C)OC(=O)c1ccc(C(=O)OC(C)C(=O)OC(C)C)nc1
InChIInChI=1S/C19H25NO8/c1-10(2)25-16(21)12(5)27-18(23)14-7-8-15(20-9-14)19(24)28-13(6)17(22)26-11(3)4/h7-13H,1-6H3
InChIKeyLSSOUTVOEQSZQE-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.08
Rot. Bonds8

About bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate

bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate (PubChem CID 14210543) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate
PubChem CID14210543
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Namebis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate
SMILESCC(C)OC(=O)C(C)OC(=O)c1ccc(C(=O)OC(C)C(=O)OC(C)C)nc1
InChIInChI=1S/C19H25NO8/c1-10(2)25-16(21)12(5)27-18(23)14-7-8-15(20-9-14)19(24)28-13(6)17(22)26-11(3)4/h7-13H,1-6H3
InChIKeyLSSOUTVOEQSZQE-UHFFFAOYSA-N
XLogP2.08
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.08
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

5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
ethyl 5-[(3-methyl-2-oxobutyl)carbamoyl]pyridine-2-carboxylate
CID 158862567
[(1S)-1-(3,4-dichlorophenyl)ethyl] 5-carbamoylpyridine-2-carboxylate
CID 94821905
1-(3,4-dichlorophenyl)ethyl 5-carbamoylpyridine-2-carboxylate
CID 51102555
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
propan-2-yl 5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 67782879
propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 5-aminopyridine-2-carboxylate
CID 81317384

Frequently Asked Questions

What is the IUPAC name of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate?
The IUPAC name of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate (CID 14210543) is bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate.
What is the SMILES notation for bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate?
The canonical SMILES for bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate is CC(C)OC(=O)C(C)OC(=O)c1ccc(C(=O)OC(C)C(=O)OC(C)C)nc1.
What is the InChIKey of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate?
The InChIKey is LSSOUTVOEQSZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-10(2)25-16(21)12(5)27-18(23)14-7-8-15(20-9-14)19(24)28-13(6)17(22)26-11(3)4/h7-13H,1-6H3.
What are the key properties of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate?
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate is sourced from PubChem (CID 14210543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).