2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid

C14H22F3NO3 — CID 60918235

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-9(2)13(3,12(20)21)7-11(19)18-6-4-5-10(8-18)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyWXQFSZHTPCFNHY-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.92
Rot. Bonds4

About 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid (PubChem CID 60918235) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
PubChem CID60918235
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-9(2)13(3,12(20)21)7-11(19)18-6-4-5-10(8-18)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyWXQFSZHTPCFNHY-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid (CID 60918235) is 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid is CC(C)C(C)(CC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The InChIKey is WXQFSZHTPCFNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-9(2)13(3,12(20)21)7-11(19)18-6-4-5-10(8-18)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 60918235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).