(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate

C16H17NO4 — CID 2104994

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCCC2)oc2ccccc12
InChIInChI=1S/C16H17NO4/c1-11-12-6-2-3-7-13(12)21-15(11)16(19)20-10-14(18)17-8-4-5-9-17/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyWBKSMYIEWHIBCC-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.52
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2104994) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2104994
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCCC2)oc2ccccc12
InChIInChI=1S/C16H17NO4/c1-11-12-6-2-3-7-13(12)21-15(11)16(19)20-10-14(18)17-8-4-5-9-17/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyWBKSMYIEWHIBCC-UHFFFAOYSA-N
XLogP2.52
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate (CID 2104994) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCCC2)oc2ccccc12.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WBKSMYIEWHIBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-12-6-2-3-7-13(12)21-15(11)16(19)20-10-14(18)17-8-4-5-9-17/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2104994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).