2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

C12H16F3NO3 — CID 76991386

IUPAC2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO3/c1-7(8(2)11(18)19)10(17)16-5-3-4-9(6-16)12(13,14)15/h9H,3-6H2,1-2H3,(H,18,19)
InChIKeyPAAJHHCVHOGGQO-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.21
Rot. Bonds2

About 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 76991386) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID76991386
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO3/c1-7(8(2)11(18)19)10(17)16-5-3-4-9(6-16)12(13,14)15/h9H,3-6H2,1-2H3,(H,18,19)
InChIKeyPAAJHHCVHOGGQO-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (CID 76991386) is 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is PAAJHHCVHOGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-7(8(2)11(18)19)10(17)16-5-3-4-9(6-16)12(13,14)15/h9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 279.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 76991386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).