tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate

C13H14BrNO3 — CID 163391721

IUPACtert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2c(Br)cccc2o1
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(16)15-11-7-8-9(14)5-4-6-10(8)17-11/h4-7H,1-3H3,(H,15,16)
InChIKeyLRWHMASIKXXSRR-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.54
Rot. Bonds1

About tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate

tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate (PubChem CID 163391721) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate
PubChem CID163391721
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nametert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2c(Br)cccc2o1
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(16)15-11-7-8-9(14)5-4-6-10(8)17-11/h4-7H,1-3H3,(H,15,16)
InChIKeyLRWHMASIKXXSRR-UHFFFAOYSA-N
XLogP4.54
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate
CID 163409910
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
CID 107243072
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 139886108
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate (CID 163391721) is tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate is CC(C)(C)OC(=O)Nc1cc2c(Br)cccc2o1.
What is the InChIKey of tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate?
The InChIKey is LRWHMASIKXXSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,3)18-12(16)15-11-7-8-9(14)5-4-6-10(8)17-11/h4-7H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate?
tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate has a molecular weight of 312.16 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate is sourced from PubChem (CID 163391721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).