2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C9H15F3N2O3 — CID 79792465

IUPAC2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-7(2,3)13-6(17)14-8(4,5(15)16)9(10,11)12/h1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyQSZUPJWMHMWUAH-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.49
Rot. Bonds2

About 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792465) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792465
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-7(2,3)13-6(17)14-8(4,5(15)16)9(10,11)12/h1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyQSZUPJWMHMWUAH-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792465) is 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(C)(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QSZUPJWMHMWUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-7(2,3)13-6(17)14-8(4,5(15)16)9(10,11)12/h1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).