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

C13H14Cl3NO4 — CID 1042506

IUPACtert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C13H14Cl3NO4/c1-11(2,3)21-10(18)17-13(12(14,15)16)19-8-6-4-5-7-9(8)20-13/h4-7H,1-3H3,(H,17,18)
InChIKeyDCGQZOVEUHQZLA-UHFFFAOYSA-N
MW354.62 g/mol
LogP4.01
Rot. Bonds1

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

tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 1042506) has the molecular formula C13H14Cl3NO4 and a molecular weight of 354.62 g/mol. Its IUPAC name is tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID1042506
Molecular FormulaC13H14Cl3NO4
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Nametert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C13H14Cl3NO4/c1-11(2,3)21-10(18)17-13(12(14,15)16)19-8-6-4-5-7-9(8)20-13/h4-7H,1-3H3,(H,17,18)
InChIKeyDCGQZOVEUHQZLA-UHFFFAOYSA-N
XLogP4.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.01
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-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 1042506) is tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1.
What is the InChIKey of tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is DCGQZOVEUHQZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4/c1-11(2,3)21-10(18)17-13(12(14,15)16)19-8-6-4-5-7-9(8)20-13/h4-7H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
tert-butyl N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 354.62 g/mol, XLogP of 4.01, 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-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 1042506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).