4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid

C13H17NO3 — CID 79425505

IUPAC4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CCOCC1
InChIInChI=1S/C13H17NO3/c15-12(16)13(5-8-17-9-6-13)4-3-11-2-1-7-14-10-11/h1-2,7,10H,3-6,8-9H2,(H,15,16)
InChIKeyHUAUXMMHWMKDBH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds4

About 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid

4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid (PubChem CID 79425505) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
PubChem CID79425505
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CCc2cccnc2)CCOCC1
InChIInChI=1S/C13H17NO3/c15-12(16)13(5-8-17-9-6-13)4-3-11-2-1-7-14-10-11/h1-2,7,10H,3-6,8-9H2,(H,15,16)
InChIKeyHUAUXMMHWMKDBH-UHFFFAOYSA-N
XLogP1.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-pyridin-3-ylethyl)-1,3-dihydroindene-2-carboxylic acid
CID 79429073
1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone
CID 116603133
2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
CID 114533869
2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
CID 103575024
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 70707076
methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate
CID 86788957
3-(pyridin-3-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64890825
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79426066
3-(3-phenylpropyl)oxolane-3-carboxylic acid
CID 62738542
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid (CID 79425505) is 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid is O=C(O)C1(CCc2cccnc2)CCOCC1.
What is the InChIKey of 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid?
The InChIKey is HUAUXMMHWMKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12(16)13(5-8-17-9-6-13)4-3-11-2-1-7-14-10-11/h1-2,7,10H,3-6,8-9H2,(H,15,16).
What are the key properties of 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid?
4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 79425505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).