2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid

C12H18F3NO3 — CID 83197951

IUPAC2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,10(18)19)8-4-3-5-16(7-8)9(17)6-12(13,14)15/h8H,3-7H2,1-2H3,(H,18,19)
InChIKeySTWSYCPKPMKBRR-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid (PubChem CID 83197951) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
PubChem CID83197951
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-11(2,10(18)19)8-4-3-5-16(7-8)9(17)6-12(13,14)15/h8H,3-7H2,1-2H3,(H,18,19)
InChIKeySTWSYCPKPMKBRR-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197573
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198260
2-methyl-2-[1-(2-piperazin-1-ylacetyl)piperidin-3-yl]propanoic acid
CID 83199263
2-[1-(2,2-difluoroethylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197298
2-methyl-2-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl]propanoic acid
CID 83198658
2-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198068
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198528
3,3,3-trifluoro-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490768
2-[1-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 104553178
3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
2-methyl-2-[1-(2-methylpyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197993
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid (CID 83197951) is 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid?
The InChIKey is STWSYCPKPMKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2,10(18)19)8-4-3-5-16(7-8)9(17)6-12(13,14)15/h8H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83197951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).