2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H22F3N3O3 — CID 79263182

IUPAC2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C)CC(C)(C)CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O3/c1-11(2,7-17(3)4)6-16-10(21)18(5-9(19)20)8-12(13,14)15/h5-8H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyBIIUUBAZTGUZRJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.23
Rot. Bonds7

About 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263182) has the molecular formula C12H22F3N3O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263182
Molecular FormulaC12H22F3N3O3
Molecular Weight313.32 g/mol
Exact Mass313.16
IUPAC Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C)CC(C)(C)CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O3/c1-11(2,7-17(3)4)6-16-10(21)18(5-9(19)20)8-12(13,14)15/h5-8H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyBIIUUBAZTGUZRJ-UHFFFAOYSA-N
XLogP1.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263182) is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CN(C)CC(C)(C)CNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BIIUUBAZTGUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3/c1-11(2,7-17(3)4)6-16-10(21)18(5-9(19)20)8-12(13,14)15/h5-8H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).