3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid

C15H16F3NO3 — CID 118722890

IUPAC3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)12-4-2-1-3-11(12)10-5-7-19(8-6-10)13(20)9-14(21)22/h1-4,10H,5-9H2,(H,21,22)
InChIKeyHRKBIRSQOYQRCA-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.89
Rot. Bonds3

About 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid

3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid (PubChem CID 118722890) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid
PubChem CID118722890
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)12-4-2-1-3-11(12)10-5-7-19(8-6-10)13(20)9-14(21)22/h1-4,10H,5-9H2,(H,21,22)
InChIKeyHRKBIRSQOYQRCA-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-2-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)acetic acid
CID 117607537
4-Oxo-4-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)butanoic acid
CID 117607513
1-[4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 71654429
3-(4-Benzyl-piperidin-1-yl)-propionic acid
CID 6494457
1-(3-Methoxypropanoyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 45172306
1-(3-Butenoyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 45180942
Methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
CID 46086843
Methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate
CID 46086846
2-Methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
CID 122066644
3-[4-(3-Fluorophenyl)piperidin-1-yl]propanoic acid
CID 19847315
3-[4-(4-Fluorophenyl)piperidin-1-yl]propanoic acid
CID 19847317
4-[2-(Trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 21105439

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid (CID 118722890) is 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid is O=C(O)CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is HRKBIRSQOYQRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c16-15(17,18)12-4-2-1-3-11(12)10-5-7-19(8-6-10)13(20)9-14(21)22/h1-4,10H,5-9H2,(H,21,22).
What are the key properties of 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid?
3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 315.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118722890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).