tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate

C14H15BrO3 — CID 22102062

IUPACtert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(CBr)ccc2o1
InChIInChI=1S/C14H15BrO3/c1-14(2,3)18-13(16)12-7-10-6-9(8-15)4-5-11(10)17-12/h4-7H,8H2,1-3H3
InChIKeyZITMANPNUMCPGU-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate

tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate (PubChem CID 22102062) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
PubChem CID22102062
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Nametert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(CBr)ccc2o1
InChIInChI=1S/C14H15BrO3/c1-14(2,3)18-13(16)12-7-10-6-9(8-15)4-5-11(10)17-12/h4-7H,8H2,1-3H3
InChIKeyZITMANPNUMCPGU-UHFFFAOYSA-N
XLogP4.28
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
CID 168792225
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 5-[2-[(2S,3S)-3-(4-methoxyphenyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 158176343
tert-butyl 2-[3-bromo-5-(bromomethyl)-1-benzofuran-2-yl]benzoate
CID 11754263
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
tert-butyl N-[2-[(5-amino-1-benzofuran-2-carbonyl)amino]ethyl]carbamate
CID 104932643
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
CID 19225464
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 7-iodo-1-benzofuran-2-carboxylate
CID 135395995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate (CID 22102062) is tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate is CC(C)(C)OC(=O)c1cc2cc(CBr)ccc2o1.
What is the InChIKey of tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate?
The InChIKey is ZITMANPNUMCPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-14(2,3)18-13(16)12-7-10-6-9(8-15)4-5-11(10)17-12/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate?
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 22102062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).