tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

C17H22Cl3NO4 — CID 3094825

IUPACtert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C17H22Cl3NO4/c1-14(2,3)10-7-8-11-12(9-10)24-17(23-11,16(18,19)20)21-13(22)25-15(4,5)6/h7-9H,1-6H3,(H,21,22)
InChIKeyQEHGDBRUDXAHEC-UHFFFAOYSA-N
MW410.73 g/mol
LogP5.30
Rot. Bonds1

About tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 3094825) has the molecular formula C17H22Cl3NO4 and a molecular weight of 410.73 g/mol. Its IUPAC name is tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID3094825
Molecular FormulaC17H22Cl3NO4
Molecular Weight410.73 g/mol
Exact Mass409.06
IUPAC Nametert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C17H22Cl3NO4/c1-14(2,3)10-7-8-11-12(9-10)24-17(23-11,16(18,19)20)21-13(22)25-15(4,5)6/h7-9H,1-6H3,(H,21,22)
InChIKeyQEHGDBRUDXAHEC-UHFFFAOYSA-N
XLogP5.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 3094825) is tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is QEHGDBRUDXAHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3NO4/c1-14(2,3)10-7-8-11-12(9-10)24-17(23-11,16(18,19)20)21-13(22)25-15(4,5)6/h7-9H,1-6H3,(H,21,22).
What are the key properties of tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 410.73 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 3094825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).