3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid

C12H19F3N2O3 — CID 62216229

IUPAC3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-16(8-12(13,14)15)11(20)17-6-4-9(5-7-17)2-3-10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyXIQNGIWQXLFXBW-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.18
Rot. Bonds4

About 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid

3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid (PubChem CID 62216229) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid
PubChem CID62216229
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-16(8-12(13,14)15)11(20)17-6-4-9(5-7-17)2-3-10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyXIQNGIWQXLFXBW-UHFFFAOYSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid (CID 62216229) is 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid is CN(CC(F)(F)F)C(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The InChIKey is XIQNGIWQXLFXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-16(8-12(13,14)15)11(20)17-6-4-9(5-7-17)2-3-10(18)19/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62216229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).