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

C17H23F3N2O5 — CID 59754625

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O5/c1-15(2,3)26-13(23)21-22(14(24)27-16(4,5)6)11-7-9-12(10-8-11)25-17(18,19)20/h7-10H,1-6H3,(H,21,23)
InChIKeyKOHAHHWBEYPABQ-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.77
Rot. Bonds2

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 59754625) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID59754625
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O5/c1-15(2,3)26-13(23)21-22(14(24)27-16(4,5)6)11-7-9-12(10-8-11)25-17(18,19)20/h7-10H,1-6H3,(H,21,23)
InChIKeyKOHAHHWBEYPABQ-UHFFFAOYSA-N
XLogP4.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138971192
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87290838
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139593165
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
CID 11426954
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate (CID 59754625) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is KOHAHHWBEYPABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5/c1-15(2,3)26-13(23)21-22(14(24)27-16(4,5)6)11-7-9-12(10-8-11)25-17(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-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 392.37 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 59754625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).