[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

C15H18F2N2O5 — CID 2128451

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H18F2N2O5/c1-15(2,3)19-14(22)18-11(20)8-23-12(21)9-4-6-10(7-5-9)24-13(16)17/h4-7,13H,8H2,1-3H3,(H2,18,19,20,22)
InChIKeyXXCBAWCEBWGVOZ-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.07
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 2128451) has the molecular formula C15H18F2N2O5 and a molecular weight of 344.31 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID2128451
Molecular FormulaC15H18F2N2O5
Molecular Weight344.31 g/mol
Exact Mass344.12
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H18F2N2O5/c1-15(2,3)19-14(22)18-11(20)8-23-12(21)9-4-6-10(7-5-9)24-13(16)17/h4-7,13H,8H2,1-3H3,(H2,18,19,20,22)
InChIKeyXXCBAWCEBWGVOZ-UHFFFAOYSA-N
XLogP2.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 2128451) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is XXCBAWCEBWGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5/c1-15(2,3)19-14(22)18-11(20)8-23-12(21)9-4-6-10(7-5-9)24-13(16)17/h4-7,13H,8H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 344.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2128451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).