tert-butyl 1-benzofuran-2-carboxylate

C13H14O3 — CID 63896278

IUPACtert-butyl 1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H14O3/c1-13(2,3)16-12(14)11-8-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3
InChIKeyXVVKXSVRSOWFQA-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 1-benzofuran-2-carboxylate

tert-butyl 1-benzofuran-2-carboxylate (PubChem CID 63896278) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is tert-butyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzofuran-2-carboxylate
PubChem CID63896278
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nametert-butyl 1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H14O3/c1-13(2,3)16-12(14)11-8-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3
InChIKeyXVVKXSVRSOWFQA-UHFFFAOYSA-N
XLogP3.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898
tert-butyl 7-iodo-1-benzofuran-2-carboxylate
CID 135395995
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
N-tert-butyl-1-benzofuran-2-carboxamide
CID 737735
2-(1-benzofuran-2-carbonyloxy)ethyl-dimethylazanium
CID 3408102
[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
CID 19189316
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
CID 171632715
CID 171632715
(2-bromophenyl) 1-benzofuran-2-carboxylate
CID 17391637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 1-benzofuran-2-carboxylate (CID 63896278) is tert-butyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzofuran-2-carboxylate is CC(C)(C)OC(=O)c1cc2ccccc2o1.
What is the InChIKey of tert-butyl 1-benzofuran-2-carboxylate?
The InChIKey is XVVKXSVRSOWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2,3)16-12(14)11-8-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3.
What are the key properties of tert-butyl 1-benzofuran-2-carboxylate?
tert-butyl 1-benzofuran-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 63896278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).