bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate

C19H25NO8 — CID 14210544

IUPACbis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
SMILESCOC(=O)C(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)C(=O)OC)nc1
InChIInChI=1S/C19H25NO8/c1-18(2,16(23)25-5)10-27-14(21)12-7-8-13(20-9-12)15(22)28-11-19(3,4)17(24)26-6/h7-9H,10-11H2,1-6H3
InChIKeyBABHGVBGLUZSTB-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.79
Rot. Bonds8

About bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate

bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate (PubChem CID 14210544) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
PubChem CID14210544
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Namebis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
SMILESCOC(=O)C(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)C(=O)OC)nc1
InChIInChI=1S/C19H25NO8/c1-18(2,16(23)25-5)10-27-14(21)12-7-8-13(20-9-12)15(22)28-11-19(3,4)17(24)26-6/h7-9H,10-11H2,1-6H3
InChIKeyBABHGVBGLUZSTB-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
methyl 6-(5-ethoxycarbonyl-2-pyridinyl)pyridazine-3-carboxylate
CID 122554528
methyl 6-(1-ethoxyethenyl)pyridine-3-carboxylate
CID 166150412
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 79629157
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 118030611
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate?
The IUPAC name of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate (CID 14210544) is bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate.
What is the SMILES notation for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate?
The canonical SMILES for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate is COC(=O)C(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)C(=O)OC)nc1.
What is the InChIKey of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate?
The InChIKey is BABHGVBGLUZSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-18(2,16(23)25-5)10-27-14(21)12-7-8-13(20-9-12)15(22)28-11-19(3,4)17(24)26-6/h7-9H,10-11H2,1-6H3.
What are the key properties of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate?
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate has a molecular weight of 395.41 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate is sourced from PubChem (CID 14210544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).