1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C13H13NO4 — CID 79403971

IUPAC1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13NO4/c15-9-6-14(7-10(9)16)13(17)12-5-8-3-1-2-4-11(8)18-12/h1-5,9-10,15-16H,6-7H2/t9-,10+
InChIKeyAABXSJNSIHBHIG-AOOOYVTPSA-N
MW247.25 g/mol
LogP0.61
Rot. Bonds1

About 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 79403971) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID79403971
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13NO4/c15-9-6-14(7-10(9)16)13(17)12-5-8-3-1-2-4-11(8)18-12/h1-5,9-10,15-16H,6-7H2/t9-,10+
InChIKeyAABXSJNSIHBHIG-AOOOYVTPSA-N
XLogP0.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 79403971) is 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(c1cc2ccccc2o1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is AABXSJNSIHBHIG-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H13NO4/c15-9-6-14(7-10(9)16)13(17)12-5-8-3-1-2-4-11(8)18-12/h1-5,9-10,15-16H,6-7H2/t9-,10+.
What are the key properties of 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 247.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79403971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).