(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate

C15H18N2O9 — CID 136657996

IUPAC(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate
SMILESCC(C)=C1CCC(=O)N1OC(O)C(O)C(=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H18N2O9/c1-7(2)8-3-4-9(18)16(8)25-14(23)12(21)13(22)15(24)26-17-10(19)5-6-11(17)20/h5-6,12,14,19-21,23H,3-4H2,1-2H3
InChIKeyQYFWYTNWUJFJEW-UHFFFAOYSA-N
MW370.31 g/mol
LogP-1.05
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate

(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate (PubChem CID 136657996) has the molecular formula C15H18N2O9 and a molecular weight of 370.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate
PubChem CID136657996
Molecular FormulaC15H18N2O9
Molecular Weight370.31 g/mol
Exact Mass370.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate
SMILESCC(C)=C1CCC(=O)N1OC(O)C(O)C(=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H18N2O9/c1-7(2)8-3-4-9(18)16(8)25-14(23)12(21)13(22)15(24)26-17-10(19)5-6-11(17)20/h5-6,12,14,19-21,23H,3-4H2,1-2H3
InChIKeyQYFWYTNWUJFJEW-UHFFFAOYSA-N
XLogP-1.05
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate (CID 136657996) is (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate is CC(C)=C1CCC(=O)N1OC(O)C(O)C(=O)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate?
The InChIKey is QYFWYTNWUJFJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O9/c1-7(2)8-3-4-9(18)16(8)25-14(23)12(21)13(22)15(24)26-17-10(19)5-6-11(17)20/h5-6,12,14,19-21,23H,3-4H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate?
(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate has a molecular weight of 370.31 g/mol, XLogP of -1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-2-oxo-4-(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl)oxybutanoate is sourced from PubChem (CID 136657996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).