4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid

C11H17NO3 — CID 105465017

IUPAC4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid
SMILESO=C(O)C1=C(C2CCOCC2)CCNC1
InChIInChI=1S/C11H17NO3/c13-11(14)10-7-12-4-1-9(10)8-2-5-15-6-3-8/h8,12H,1-7H2,(H,13,14)
InChIKeyIHUAYDJEYOCOPS-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.79
Rot. Bonds2

About 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid

4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid (PubChem CID 105465017) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid
PubChem CID105465017
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid
SMILESO=C(O)C1=C(C2CCOCC2)CCNC1
InChIInChI=1S/C11H17NO3/c13-11(14)10-7-12-4-1-9(10)8-2-5-15-6-3-8/h8,12H,1-7H2,(H,13,14)
InChIKeyIHUAYDJEYOCOPS-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid (CID 105465017) is 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid is O=C(O)C1=C(C2CCOCC2)CCNC1.
What is the InChIKey of 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
The InChIKey is IHUAYDJEYOCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c13-11(14)10-7-12-4-1-9(10)8-2-5-15-6-3-8/h8,12H,1-7H2,(H,13,14).
What are the key properties of 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid?
4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 105465017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).