(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate

C20H23NO6 — CID 55640917

IUPAC(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C20H23NO6/c1-4-25-20(24)18-15(14-7-5-6-8-16(14)27-18)11-26-19(23)13-9-17(22)21(10-13)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyNUCSTWBQKJULMX-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.91
Rot. Bonds6

About (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate

(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 55640917) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID55640917
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C20H23NO6/c1-4-25-20(24)18-15(14-7-5-6-8-16(14)27-18)11-26-19(23)13-9-17(22)21(10-13)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyNUCSTWBQKJULMX-UHFFFAOYSA-N
XLogP2.91
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate (CID 55640917) is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)C1CC(=O)N(C(C)C)C1.
What is the InChIKey of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is NUCSTWBQKJULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-4-25-20(24)18-15(14-7-5-6-8-16(14)27-18)11-26-19(23)13-9-17(22)21(10-13)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 55640917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).