3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid

C13H17NO4 — CID 103748152

IUPAC3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
SMILESCOc1ncccc1CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H17NO4/c1-17-11-10(4-2-6-14-11)8-13(12(15)16)5-3-7-18-9-13/h2,4,6H,3,5,7-9H2,1H3,(H,15,16)
InChIKeyMWLRSQKZYWUMKW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.51
Rot. Bonds4

About 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid

3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid (PubChem CID 103748152) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
PubChem CID103748152
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
SMILESCOc1ncccc1CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H17NO4/c1-17-11-10(4-2-6-14-11)8-13(12(15)16)5-3-7-18-9-13/h2,4,6H,3,5,7-9H2,1H3,(H,15,16)
InChIKeyMWLRSQKZYWUMKW-UHFFFAOYSA-N
XLogP1.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid (CID 103748152) is 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid is COc1ncccc1CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid?
The InChIKey is MWLRSQKZYWUMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-10(4-2-6-14-11)8-13(12(15)16)5-3-7-18-9-13/h2,4,6H,3,5,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid?
3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 103748152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).