2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

C15H18N2O3 — CID 104967637

IUPAC2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H18N2O3/c1-9-4-3-5-10(2)17(9)15-16-12-7-6-11(14(18)19)8-13(12)20-15/h6-10H,3-5H2,1-2H3,(H,18,19)/t9-,10+
InChIKeyKVDBDTSWQLWWFE-AOOOYVTPSA-N
MW274.32 g/mol
LogP3.29
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 104967637) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID104967637
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H18N2O3/c1-9-4-3-5-10(2)17(9)15-16-12-7-6-11(14(18)19)8-13(12)20-15/h6-10H,3-5H2,1-2H3,(H,18,19)/t9-,10+
InChIKeyKVDBDTSWQLWWFE-AOOOYVTPSA-N
XLogP3.29
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethylpiperidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691156
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690887
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
2-[(2-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691276
2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116690760
2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691303
2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358454
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 166541027
2-(1-methylcyclohexyl)-1,3-benzoxazole-6-carboxylic acid
CID 106829420
2-(2-methylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 116690113

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (CID 104967637) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is C[C@@H]1CCC[C@H](C)N1c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is KVDBDTSWQLWWFE-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-4-3-5-10(2)17(9)15-16-12-7-6-11(14(18)19)8-13(12)20-15/h6-10H,3-5H2,1-2H3,(H,18,19)/t9-,10+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 104967637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).