methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate

C19H18N2O8 — CID 89184766

IUPACmethyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(COC(C)=O)nc(-c2cc(C(=O)CO)cc(COC=O)n2)c1
InChIInChI=1S/C19H18N2O8/c1-11(24)29-9-15-4-13(19(26)27-2)6-17(21-15)16-5-12(18(25)7-22)3-14(20-16)8-28-10-23/h3-6,10,22H,7-9H2,1-2H3
InChIKeyGFQRRBUTTNYSFX-UHFFFAOYSA-N
MW402.36 g/mol
LogP0.84
Rot. Bonds9

About methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate

methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 89184766) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate
PubChem CID89184766
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Namemethyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(COC(C)=O)nc(-c2cc(C(=O)CO)cc(COC=O)n2)c1
InChIInChI=1S/C19H18N2O8/c1-11(24)29-9-15-4-13(19(26)27-2)6-17(21-15)16-5-12(18(25)7-22)3-14(20-16)8-28-10-23/h3-6,10,22H,7-9H2,1-2H3
InChIKeyGFQRRBUTTNYSFX-UHFFFAOYSA-N
XLogP0.84
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 2-(methoxymethyl)-6-methylpyridine-4-carboxylate
CID 118905736
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
CID 141487204
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 2-(2-amino-2-oxoethyl)-6-chloropyridine-4-carboxylate
CID 176894230
2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate
CID 171055410
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
CID 90455248

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate (CID 89184766) is methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate is COC(=O)c1cc(COC(C)=O)nc(-c2cc(C(=O)CO)cc(COC=O)n2)c1.
What is the InChIKey of methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is GFQRRBUTTNYSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8/c1-11(24)29-9-15-4-13(19(26)27-2)6-17(21-15)16-5-12(18(25)7-22)3-14(20-16)8-28-10-23/h3-6,10,22H,7-9H2,1-2H3.
What are the key properties of methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate?
methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-6-[6-(formyloxymethyl)-4-(2-hydroxyacetyl)-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 89184766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).