2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid

C14H17NO6 — CID 19075919

IUPAC2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid
SMILESO=C(O)C(Cc1ccccn1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C14H17NO6/c16-12(17)14(13(18)19,9-10-5-1-3-7-15-10)21-11-6-2-4-8-20-11/h1,3,5,7,11H,2,4,6,8-9H2,(H,16,17)(H,18,19)
InChIKeyLQKASELOWOQFOL-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.08
Rot. Bonds6

About 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid

2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid (PubChem CID 19075919) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid
PubChem CID19075919
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid
SMILESO=C(O)C(Cc1ccccn1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C14H17NO6/c16-12(17)14(13(18)19,9-10-5-1-3-7-15-10)21-11-6-2-4-8-20-11/h1,3,5,7,11H,2,4,6,8-9H2,(H,16,17)(H,18,19)
InChIKeyLQKASELOWOQFOL-UHFFFAOYSA-N
XLogP1.08
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate
CID 11289718
2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
CID 19075879
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696442
2-(oxan-2-yloxy)-N'-pyridin-2-ylethanimidamide
CID 121003590
(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155825057
2-cyclohexyl-1-pyridin-2-ylpropan-2-ol
CID 114794983
2-methyl-2-(pyridin-2-ylmethyl)pentanoic acid
CID 79426104
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid?
The IUPAC name of 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid (CID 19075919) is 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid?
The canonical SMILES for 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid is O=C(O)C(Cc1ccccn1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid?
The InChIKey is LQKASELOWOQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c16-12(17)14(13(18)19,9-10-5-1-3-7-15-10)21-11-6-2-4-8-20-11/h1,3,5,7,11H,2,4,6,8-9H2,(H,16,17)(H,18,19).
What are the key properties of 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid?
2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid is sourced from PubChem (CID 19075919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).