ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate

C17H21NO5 — CID 142499891

IUPACethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)OC(C)(C)C)c(C)ccc2o1
InChIInChI=1S/C17H21NO5/c1-6-21-15(19)13-9-11-12(22-13)8-7-10(2)14(11)18-16(20)23-17(3,4)5/h7-9H,6H2,1-5H3,(H,18,20)
InChIKeyMCJGAVUILKSHFZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.26
Rot. Bonds3

About ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate

ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate (PubChem CID 142499891) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate
PubChem CID142499891
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)OC(C)(C)C)c(C)ccc2o1
InChIInChI=1S/C17H21NO5/c1-6-21-15(19)13-9-11-12(22-13)8-7-10(2)14(11)18-16(20)23-17(3,4)5/h7-9H,6H2,1-5H3,(H,18,20)
InChIKeyMCJGAVUILKSHFZ-UHFFFAOYSA-N
XLogP4.26
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
ethyl 9-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170240
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-4-carboxylate
CID 53404549
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
ethyl 8-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170239
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
CID 134125489
ethyl 4-(2-aminoethyl)-1-benzofuran-2-carboxylate
CID 23049270
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate (CID 142499891) is ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2c(NC(=O)OC(C)(C)C)c(C)ccc2o1.
What is the InChIKey of ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate?
The InChIKey is MCJGAVUILKSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-6-21-15(19)13-9-11-12(22-13)8-7-10(2)14(11)18-16(20)23-17(3,4)5/h7-9H,6H2,1-5H3,(H,18,20).
What are the key properties of ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate?
ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142499891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).