tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate

C13H16BrNO4 — CID 53349637

IUPACtert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-6-8-4-10-11(5-9(8)14)18-7-17-10/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyWEOJGCPSBHNBSZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate

tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate (PubChem CID 53349637) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
PubChem CID53349637
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nametert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-6-8-4-10-11(5-9(8)14)18-7-17-10/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyWEOJGCPSBHNBSZ-UHFFFAOYSA-N
XLogP3.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
CID 107237244
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404976
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
CID 107700357
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate
CID 139593300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate (CID 53349637) is tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate?
The InChIKey is WEOJGCPSBHNBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(16)15-6-8-4-10-11(5-9(8)14)18-7-17-10/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate?
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate has a molecular weight of 330.18 g/mol, XLogP of 3.20, 2 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-1,3-benzodioxol-5-yl)methyl]carbamate is sourced from PubChem (CID 53349637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).