ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate

C16H19NO4 — CID 7117022

IUPACethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)C(C)(C)C
InChIInChI=1S/C16H19NO4/c1-5-20-14(18)13-12(17-15(19)16(2,3)4)10-8-6-7-9-11(10)21-13/h6-9H,5H2,1-4H3,(H,17,19)
InChIKeyOUPMICROHMOLBT-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.59
Rot. Bonds3

About ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate

ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate (PubChem CID 7117022) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate
PubChem CID7117022
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)C(C)(C)C
InChIInChI=1S/C16H19NO4/c1-5-20-14(18)13-12(17-15(19)16(2,3)4)10-8-6-7-9-11(10)21-13/h6-9H,5H2,1-4H3,(H,17,19)
InChIKeyOUPMICROHMOLBT-UHFFFAOYSA-N
XLogP3.59
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate (CID 7117022) is ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)C(C)(C)C.
What is the InChIKey of ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate?
The InChIKey is OUPMICROHMOLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-20-14(18)13-12(17-15(19)16(2,3)4)10-8-6-7-9-11(10)21-13/h6-9H,5H2,1-4H3,(H,17,19).
What are the key properties of ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate?
ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropanoylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7117022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).