3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid

C13H15F3N2O4 — CID 126838973

IUPAC3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)c2ncoc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)11-10(17-7-22-11)12(21)18-5-1-2-8(6-18)3-4-9(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyMKGQGLKEEKTAFM-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.41
Rot. Bonds4

About 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid

3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 126838973) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID126838973
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)c2ncoc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)11-10(17-7-22-11)12(21)18-5-1-2-8(6-18)3-4-9(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyMKGQGLKEEKTAFM-UHFFFAOYSA-N
XLogP2.41
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 138035485
1-Oxa-4-azaspiro[5.5]undecan-4-yl-[5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 122134871
(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid
CID 126838971
2-[[5-(Trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 126838972
(2S)-2-[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 129559271
(2R)-2-[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 129559272
3-[(3R)-1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 129559409
3-[(3S)-1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 129559410
Ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate
CID 138013841
2-Methyl-2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 75498146
8-(Cyclopropylcarbonyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70726284
1-(5-Propan-2-yl-1,3-oxazole-4-carbonyl)piperidine-2-carboxylic acid
CID 71874511

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid (CID 126838973) is 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(=O)c2ncoc2C(F)(F)F)C1.
What is the InChIKey of 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is MKGQGLKEEKTAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c14-13(15,16)11-10(17-7-22-11)12(21)18-5-1-2-8(6-18)3-4-9(19)20/h7-8H,1-6H2,(H,19,20).
What are the key properties of 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid?
3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 320.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 126838973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).