4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid

C15H13F3N2O4 — CID 66731654

IUPAC4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]o2)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C15H13F3N2O4/c16-9-5-11(18)10(17)4-8(9)12-3-7(1-2-20(12)15(22)23)13-6-14(21)19-24-13/h4-7,12H,1-3H2,(H,19,21)(H,22,23)
InChIKeyLOBPEKIOMNMLKB-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.98
Rot. Bonds2

About 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid

4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid (PubChem CID 66731654) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid
PubChem CID66731654
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]o2)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C15H13F3N2O4/c16-9-5-11(18)10(17)4-8(9)12-3-7(1-2-20(12)15(22)23)13-6-14(21)19-24-13/h4-7,12H,1-3H2,(H,19,21)(H,22,23)
InChIKeyLOBPEKIOMNMLKB-UHFFFAOYSA-N
XLogP2.98
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid (CID 66731654) is 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]o2)CC1c1cc(F)c(F)cc1F.
What is the InChIKey of 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is LOBPEKIOMNMLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c16-9-5-11(18)10(17)4-8(9)12-3-7(1-2-20(12)15(22)23)13-6-14(21)19-24-13/h4-7,12H,1-3H2,(H,19,21)(H,22,23).
What are the key properties of 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid?
4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 342.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-oxazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66731654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).