2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H17NO3 — CID 79428733

IUPAC2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CC3CCC2O3)n1
InChIInChI=1S/C14H17NO3/c1-9-3-2-4-10(15-9)7-14(13(16)17)8-11-5-6-12(14)18-11/h2-4,11-12H,5-8H2,1H3,(H,16,17)
InChIKeyNNENYBJMYMPMSF-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.95
Rot. Bonds3

About 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79428733) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79428733
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CC3CCC2O3)n1
InChIInChI=1S/C14H17NO3/c1-9-3-2-4-10(15-9)7-14(13(16)17)8-11-5-6-12(14)18-11/h2-4,11-12H,5-8H2,1H3,(H,16,17)
InChIKeyNNENYBJMYMPMSF-UHFFFAOYSA-N
XLogP1.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

2-[(5-bromo-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 104812991
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 138040067
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79711558
3-[(6-methyl-2-pyridinyl)methyl]oxolane-3-carboxylic acid
CID 79424949
2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
CID 79422460
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83169484
1-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 79429267
methyl 4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylate
CID 59152214
3-[(6-methyl-2-pyridinyl)methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171960158
CID 131847838
CID 131847838

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79428733) is 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc(CC2(C(=O)O)CC3CCC2O3)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NNENYBJMYMPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-3-2-4-10(15-9)7-14(13(16)17)8-11-5-6-12(14)18-11/h2-4,11-12H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79428733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).