tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate

C17H23F3N2O4 — CID 11710565

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4/c1-15(2,3)25-13(23)21-22(14(24)26-16(4,5)6)12-9-7-11(8-10-12)17(18,19)20/h7-10H,1-6H3,(H,21,23)
InChIKeyHCIRLLZAUIVZOF-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.89
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 11710565) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID11710565
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4/c1-15(2,3)25-13(23)21-22(14(24)26-16(4,5)6)12-9-7-11(8-10-12)17(18,19)20/h7-10H,1-6H3,(H,21,23)
InChIKeyHCIRLLZAUIVZOF-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 11710565) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is HCIRLLZAUIVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-15(2,3)25-13(23)21-22(14(24)26-16(4,5)6)12-9-7-11(8-10-12)17(18,19)20/h7-10H,1-6H3,(H,21,23).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 376.38 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11710565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).