(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate

C13H10NO5- — CID 6953894

IUPAC(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
SMILESO=C1O[C@H](N2C(=O)CC[C@@H]2C(=O)[O-])c2ccccc21
InChIInChI=1S/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/p-1/t9-,11+/m1/s1
InChIKeyBBYDVCBRFNLCJZ-KOLCDFICSA-M
MW260.22 g/mol
LogP-0.40
Rot. Bonds2

About (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate

(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate (PubChem CID 6953894) has the molecular formula C13H10NO5- and a molecular weight of 260.22 g/mol. Its IUPAC name is (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
PubChem CID6953894
Molecular FormulaC13H10NO5-
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Name(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
SMILESO=C1O[C@H](N2C(=O)CC[C@@H]2C(=O)[O-])c2ccccc21
InChIInChI=1S/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/p-1/t9-,11+/m1/s1
InChIKeyBBYDVCBRFNLCJZ-KOLCDFICSA-M
XLogP-0.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate (CID 6953894) is (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate is O=C1O[C@H](N2C(=O)CC[C@@H]2C(=O)[O-])c2ccccc21.
What is the InChIKey of (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is BBYDVCBRFNLCJZ-KOLCDFICSA-M. The full InChI is InChI=1S/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/p-1/t9-,11+/m1/s1.
What are the key properties of (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate?
(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 260.22 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6953894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).