3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid

C16H18N2O3 — CID 117461861

IUPAC3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCN1CCC(c2ccc(-c3cc(C(=O)O)on3)cc2)CC1
InChIInChI=1S/C16H18N2O3/c1-18-8-6-12(7-9-18)11-2-4-13(5-3-11)14-10-15(16(19)20)21-17-14/h2-5,10,12H,6-9H2,1H3,(H,19,20)
InChIKeyKPJUNRLTMXKBIO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.85
Rot. Bonds3

About 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117461861) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117461861
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCN1CCC(c2ccc(-c3cc(C(=O)O)on3)cc2)CC1
InChIInChI=1S/C16H18N2O3/c1-18-8-6-12(7-9-18)11-2-4-13(5-3-11)14-10-15(16(19)20)21-17-14/h2-5,10,12H,6-9H2,1H3,(H,19,20)
InChIKeyKPJUNRLTMXKBIO-UHFFFAOYSA-N
XLogP2.85
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461860
3-(4-cycloheptylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117459623
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467511
3-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117430746
5-(1-methylpiperidin-4-yl)-3-phenyl-1,2-oxazole
CID 142020572
3-(4-cyclobutyloxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117401327
4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 58428392
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,2-oxazole-5-carboxylic acid
CID 55035014
4-[1-methyl-4-[4-(1-methylpiperidin-4-yl)phenyl]imidazol-2-yl]cyclohexane-1-carboxylic acid
CID 22077402
3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117492610
2-[4-(1-methylpiperidin-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988137
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117461861) is 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is CN1CCC(c2ccc(-c3cc(C(=O)O)on3)cc2)CC1.
What is the InChIKey of 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is KPJUNRLTMXKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18-8-6-12(7-9-18)11-2-4-13(5-3-11)14-10-15(16(19)20)21-17-14/h2-5,10,12H,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117461861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).