tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate

C12H14BrNO4 — CID 166541090

IUPACtert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c2c1OCO2
InChIInChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)14-8-5-4-7(13)9-10(8)17-6-16-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyPZQUHICGTXJOSU-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate

tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate (PubChem CID 166541090) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate
PubChem CID166541090
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nametert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c2c1OCO2
InChIInChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)14-8-5-4-7(13)9-10(8)17-6-16-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyPZQUHICGTXJOSU-UHFFFAOYSA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(7-bromo-1,3-benzodioxol-4-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

Related Compounds

tert-butyl N-([1,3]dioxolo[4,5-b]pyridin-7-yl)carbamate
CID 68546563
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 156860553
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
CID 178072489
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 118337824
tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 129130083
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate (CID 166541090) is tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c2c1OCO2.
What is the InChIKey of tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate?
The InChIKey is PZQUHICGTXJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)14-8-5-4-7(13)9-10(8)17-6-16-9/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate?
tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate has a molecular weight of 316.15 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate is sourced from PubChem (CID 166541090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).