[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone

C12H17NO4 — CID 79403129

IUPAC[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1C
InChIInChI=1S/C12H17NO4/c1-6-7(2)17-8(3)11(6)12(16)13-4-9(14)10(15)5-13/h9-10,14-15H,4-5H2,1-3H3/t9-,10+
InChIKeyPDRKKIIESHYSQY-AOOOYVTPSA-N
MW239.27 g/mol
LogP0.38
Rot. Bonds1

About [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 79403129) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID79403129
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1C
InChIInChI=1S/C12H17NO4/c1-6-7(2)17-8(3)11(6)12(16)13-4-9(14)10(15)5-13/h9-10,14-15H,4-5H2,1-3H3/t9-,10+
InChIKeyPDRKKIIESHYSQY-AOOOYVTPSA-N
XLogP0.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone (CID 79403129) is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1C.
What is the InChIKey of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is PDRKKIIESHYSQY-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-7(2)17-8(3)11(6)12(16)13-4-9(14)10(15)5-13/h9-10,14-15H,4-5H2,1-3H3/t9-,10+.
What are the key properties of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 239.27 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 79403129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).