tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate

C13H16BrNO3 — CID 71304731

IUPACtert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1COc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyDFJAUBAWNZPINB-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.41
Rot. Bonds1

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

tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate (PubChem CID 71304731) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate
PubChem CID71304731
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nametert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1COc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyDFJAUBAWNZPINB-UHFFFAOYSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate (CID 71304731) is tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate is CC(C)(C)OC(=O)NC1COc2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate?
The InChIKey is DFJAUBAWNZPINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate?
tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate has a molecular weight of 314.18 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate is sourced from PubChem (CID 71304731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).