2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid

C13H17NO3 — CID 114533869

IUPAC2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCc1cccnc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10-13(12(15)16,6-8-17-10)5-4-11-3-2-7-14-9-11/h2-3,7,9-10H,4-6,8H2,1H3,(H,15,16)
InChIKeyBCVUUOQSEOEPTD-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.89
Rot. Bonds4

About 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid

2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid (PubChem CID 114533869) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
PubChem CID114533869
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCc1cccnc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10-13(12(15)16,6-8-17-10)5-4-11-3-2-7-14-9-11/h2-3,7,9-10H,4-6,8H2,1H3,(H,15,16)
InChIKeyBCVUUOQSEOEPTD-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
CID 103005136
4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
CID 79425505
2-(2-pyridin-3-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79426066
2-cyclopropyl-3-(2-pyridin-4-ylethyl)oxolane-3-carboxylic acid
CID 104509322
2-(2-pyridin-3-ylethyl)-1,3-dihydroindene-2-carboxylic acid
CID 79429073
2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432
2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
CID 103575024
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 114990010
1-(oxolan-3-yl)-3-pyridin-3-ylpropan-1-one
CID 105099703
3-(3-ethoxypropyl)-2-methyloxolane-3-carboxylic acid
CID 114533764
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid (CID 114533869) is 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid is CC1OCCC1(CCc1cccnc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid?
The InChIKey is BCVUUOQSEOEPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-13(12(15)16,6-8-17-10)5-4-11-3-2-7-14-9-11/h2-3,7,9-10H,4-6,8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid?
2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 114533869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).