2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H17F3N2O4 — CID 64836176

IUPAC2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17F3N2O4/c1-11(2)7(8(11)10(20)21)9(19)17(3)4-6(18)16-5-12(13,14)15/h7-8H,4-5H2,1-3H3,(H,16,18)(H,20,21)
InChIKeySOBAJWJZOARZIX-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.48
Rot. Bonds5

About 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64836176) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64836176
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17F3N2O4/c1-11(2)7(8(11)10(20)21)9(19)17(3)4-6(18)16-5-12(13,14)15/h7-8H,4-5H2,1-3H3,(H,16,18)(H,20,21)
InChIKeySOBAJWJZOARZIX-UHFFFAOYSA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 64836176) is 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is CN(CC(=O)NCC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SOBAJWJZOARZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-11(2)7(8(11)10(20)21)9(19)17(3)4-6(18)16-5-12(13,14)15/h7-8H,4-5H2,1-3H3,(H,16,18)(H,20,21).
What are the key properties of 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).