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

C15H17F3N2O5 — CID 2416106

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)20-13(23)19-11(21)8-24-12(22)9-4-6-10(7-5-9)25-15(16,17)18/h4-7H,8H2,1-3H3,(H2,19,20,21,23)
InChIKeyMDHSSRSHPZWLKV-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.37
Rot. Bonds4

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 2416106) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID2416106
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)20-13(23)19-11(21)8-24-12(22)9-4-6-10(7-5-9)25-15(16,17)18/h4-7H,8H2,1-3H3,(H2,19,20,21,23)
InChIKeyMDHSSRSHPZWLKV-UHFFFAOYSA-N
XLogP2.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.37
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-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 2416106) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is MDHSSRSHPZWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-14(2,3)20-13(23)19-11(21)8-24-12(22)9-4-6-10(7-5-9)25-15(16,17)18/h4-7H,8H2,1-3H3,(H2,19,20,21,23).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 362.30 g/mol, XLogP of 2.37, 4 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-(trifluoromethoxy)benzoate is sourced from PubChem (CID 2416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).