3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid

C14H17NO6 — CID 106470008

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCOc1ccnc(CC2(C(=O)O)COCCC2=O)c1OC
InChIInChI=1S/C14H17NO6/c1-19-10-3-5-15-9(12(10)20-2)7-14(13(17)18)8-21-6-4-11(14)16/h3,5H,4,6-8H2,1-2H3,(H,17,18)
InChIKeyLLFSBSHHECSGEX-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.70
Rot. Bonds5

About 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470008) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470008
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCOc1ccnc(CC2(C(=O)O)COCCC2=O)c1OC
InChIInChI=1S/C14H17NO6/c1-19-10-3-5-15-9(12(10)20-2)7-14(13(17)18)8-21-6-4-11(14)16/h3,5H,4,6-8H2,1-2H3,(H,17,18)
InChIKeyLLFSBSHHECSGEX-UHFFFAOYSA-N
XLogP0.70
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106470008) is 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid is COc1ccnc(CC2(C(=O)O)COCCC2=O)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is LLFSBSHHECSGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-19-10-3-5-15-9(12(10)20-2)7-14(13(17)18)8-21-6-4-11(14)16/h3,5H,4,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).