tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate

C17H27F3N4O3 — CID 146092836

IUPACtert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate
SMILESCn1nccc1C(NC(=O)NC(C(C)(C)C)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F3N4O3/c1-15(2,3)13(17(18,19)20)23-14(26)22-11(10-8-9-21-24(10)7)12(25)27-16(4,5)6/h8-9,11,13H,1-7H3,(H2,22,23,26)
InChIKeyYLLIWAIFUWJULA-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate

tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate (PubChem CID 146092836) has the molecular formula C17H27F3N4O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate
PubChem CID146092836
Molecular FormulaC17H27F3N4O3
Molecular Weight392.42 g/mol
Exact Mass392.20
IUPAC Nametert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate
SMILESCn1nccc1C(NC(=O)NC(C(C)(C)C)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F3N4O3/c1-15(2,3)13(17(18,19)20)23-14(26)22-11(10-8-9-21-24(10)7)12(25)27-16(4,5)6/h8-9,11,13H,1-7H3,(H2,22,23,26)
InChIKeyYLLIWAIFUWJULA-UHFFFAOYSA-N
XLogP3.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate?
The IUPAC name of tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate (CID 146092836) is tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate?
The canonical SMILES for tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate is Cn1nccc1C(NC(=O)NC(C(C)(C)C)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate?
The InChIKey is YLLIWAIFUWJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O3/c1-15(2,3)13(17(18,19)20)23-14(26)22-11(10-8-9-21-24(10)7)12(25)27-16(4,5)6/h8-9,11,13H,1-7H3,(H2,22,23,26).
What are the key properties of tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate?
tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate has a molecular weight of 392.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylpyrazol-3-yl)-2-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)carbamoylamino]acetate is sourced from PubChem (CID 146092836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).