3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid

C12H15NO3 — CID 83838204

IUPAC3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cncc2c1CCOC2
InChIInChI=1S/C12H15NO3/c1-8(4-12(14)15)11-6-13-5-9-7-16-3-2-10(9)11/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyXFQSXAPDUMGZPB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.73
Rot. Bonds3

About 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid

3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid (PubChem CID 83838204) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid
PubChem CID83838204
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cncc2c1CCOC2
InChIInChI=1S/C12H15NO3/c1-8(4-12(14)15)11-6-13-5-9-7-16-3-2-10(9)11/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyXFQSXAPDUMGZPB-UHFFFAOYSA-N
XLogP1.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid (CID 83838204) is 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid is CC(CC(=O)O)c1cncc2c1CCOC2.
What is the InChIKey of 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid?
The InChIKey is XFQSXAPDUMGZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(4-12(14)15)11-6-13-5-9-7-16-3-2-10(9)11/h5-6,8H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid?
3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)butanoic acid is sourced from PubChem (CID 83838204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).