3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid

C11H17F3N2O3 — CID 55009954

IUPAC3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C11H17F3N2O3/c1-7(9(17)18)5-15(2)10(19)16(8-3-4-8)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyJPBMJIYSEPPGAI-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.79
Rot. Bonds5

About 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid

3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55009954) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
PubChem CID55009954
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C11H17F3N2O3/c1-7(9(17)18)5-15(2)10(19)16(8-3-4-8)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyJPBMJIYSEPPGAI-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid (CID 55009954) is 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)N(CC(F)(F)F)C1CC1)C(=O)O.
What is the InChIKey of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is JPBMJIYSEPPGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7(9(17)18)5-15(2)10(19)16(8-3-4-8)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid?
3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55009954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).