3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid

C19H22N2O4 — CID 125167184

IUPAC3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCc1noc(C)c1CC(=O)N1CCC[C@@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H22N2O4/c1-12-17(13(2)25-20-12)10-18(22)21-8-4-7-16(11-21)14-5-3-6-15(9-14)19(23)24/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyRLVVFIBEBUQGNV-MRXNPFEDSA-N
MW342.40 g/mol
LogP2.94
Rot. Bonds4

About 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 125167184) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID125167184
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCc1noc(C)c1CC(=O)N1CCC[C@@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H22N2O4/c1-12-17(13(2)25-20-12)10-18(22)21-8-4-7-16(11-21)14-5-3-6-15(9-14)19(23)24/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyRLVVFIBEBUQGNV-MRXNPFEDSA-N
XLogP2.94
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096420
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 125156941
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124606468
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 92605521
1-[(3S)-4-acetyl-3-phenylpiperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 125004464
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372864
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 134706455

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid (CID 125167184) is 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid is Cc1noc(C)c1CC(=O)N1CCC[C@@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is RLVVFIBEBUQGNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-17(13(2)25-20-12)10-18(22)21-8-4-7-16(11-21)14-5-3-6-15(9-14)19(23)24/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 125167184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).