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

C13H20F3N3O4 — CID 122007325

IUPAC2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCCN(CC(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C13H20F3N3O4/c1-8(11(21)22)6-18(2)12(23)17-9-4-3-5-19(10(9)20)7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyCFEAJSBQKJACPV-UHFFFAOYSA-N
MW339.31 g/mol
LogP0.90
Rot. Bonds5

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

2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid (PubChem CID 122007325) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
PubChem CID122007325
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCCN(CC(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C13H20F3N3O4/c1-8(11(21)22)6-18(2)12(23)17-9-4-3-5-19(10(9)20)7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyCFEAJSBQKJACPV-UHFFFAOYSA-N
XLogP0.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid (CID 122007325) is 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NC1CCCN(CC(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
The InChIKey is CFEAJSBQKJACPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-8(11(21)22)6-18(2)12(23)17-9-4-3-5-19(10(9)20)7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid has a molecular weight of 339.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).