3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid

C10H17F3N2O3 — CID 61185572

IUPAC3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-9(2,3)15(5-4-7(16)17)8(18)14-6-10(11,12)13/h4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySFZCHHLEGSQCIB-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.83
Rot. Bonds4

About 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid

3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid (PubChem CID 61185572) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid
PubChem CID61185572
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-9(2,3)15(5-4-7(16)17)8(18)14-6-10(11,12)13/h4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySFZCHHLEGSQCIB-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid (CID 61185572) is 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid?
The InChIKey is SFZCHHLEGSQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-9(2,3)15(5-4-7(16)17)8(18)14-6-10(11,12)13/h4-6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid?
3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 61185572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).