6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C12H14N2O6S — CID 79411361

IUPAC6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H](O)[C@@H](O)C3)ccc21
InChIInChI=1S/C12H14N2O6S/c1-13-8-3-2-7(4-11(8)20-12(13)17)21(18,19)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6H2,1H3/t9-,10+
InChIKeyVIDPJYPKSYDTRW-AOOOYVTPSA-N
MW314.32 g/mol
LogP-1.14
Rot. Bonds2

About 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 79411361) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID79411361
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H](O)[C@@H](O)C3)ccc21
InChIInChI=1S/C12H14N2O6S/c1-13-8-3-2-7(4-11(8)20-12(13)17)21(18,19)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6H2,1H3/t9-,10+
InChIKeyVIDPJYPKSYDTRW-AOOOYVTPSA-N
XLogP-1.14
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 79411361) is 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H](O)[C@@H](O)C3)ccc21.
What is the InChIKey of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is VIDPJYPKSYDTRW-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-13-8-3-2-7(4-11(8)20-12(13)17)21(18,19)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6H2,1H3/t9-,10+.
What are the key properties of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 314.32 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 79411361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).