tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate

C13H16BrNO4 — CID 178072489

IUPACtert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Br)ccc2c1OCCO2
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-10-8(14)4-5-9-11(10)18-7-6-17-9/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyZCFRMNWQBBEZEN-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate

tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate (PubChem CID 178072489) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
PubChem CID178072489
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nametert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Br)ccc2c1OCCO2
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-10-8(14)4-5-9-11(10)18-7-6-17-9/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyZCFRMNWQBBEZEN-UHFFFAOYSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate (CID 178072489) is tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate is CC(C)(C)OC(=O)Nc1c(Br)ccc2c1OCCO2.
What is the InChIKey of tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate?
The InChIKey is ZCFRMNWQBBEZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-10-8(14)4-5-9-11(10)18-7-6-17-9/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate?
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate has a molecular weight of 330.18 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate is sourced from PubChem (CID 178072489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).