2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid

C9H15NO3 — CID 83817432

IUPAC2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1CNC2COCCC2C1
InChIInChI=1S/C9H15NO3/c11-9(12)7-3-6-1-2-13-5-8(6)10-4-7/h6-8,10H,1-5H2,(H,11,12)
InChIKeyKDHHBYLVCOMHRQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.09
Rot. Bonds1

About 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid

2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid (PubChem CID 83817432) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
PubChem CID83817432
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1CNC2COCCC2C1
InChIInChI=1S/C9H15NO3/c11-9(12)7-3-6-1-2-13-5-8(6)10-4-7/h6-8,10H,1-5H2,(H,11,12)
InChIKeyKDHHBYLVCOMHRQ-UHFFFAOYSA-N
XLogP0.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid (CID 83817432) is 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid is O=C(O)C1CNC2COCCC2C1.
What is the InChIKey of 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is KDHHBYLVCOMHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c11-9(12)7-3-6-1-2-13-5-8(6)10-4-7/h6-8,10H,1-5H2,(H,11,12).
What are the key properties of 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid?
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 83817432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).