(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione

C10H12N2O3 — CID 98056316

IUPAC(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
SMILESCC[C@H]1C(=O)NC2=NC(=O)[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C10H12N2O3/c1-3-5-7(13)6-4(2)9(14)11-8(6)12-10(5)15/h4-6H,3H2,1-2H3,(H,11,12,14,15)/t4-,5+,6+/m0/s1
InChIKeyDOOYPMDYFWMLAR-KVQBGUIXSA-N
MW208.22 g/mol
LogP-0.10
Rot. Bonds1

About (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione

(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione (PubChem CID 98056316) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione.

Molecular Properties

Compound Name(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
PubChem CID98056316
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
SMILESCC[C@H]1C(=O)NC2=NC(=O)[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C10H12N2O3/c1-3-5-7(13)6-4(2)9(14)11-8(6)12-10(5)15/h4-6H,3H2,1-2H3,(H,11,12,14,15)/t4-,5+,6+/m0/s1
InChIKeyDOOYPMDYFWMLAR-KVQBGUIXSA-N
XLogP-0.10
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
The IUPAC name of (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione (CID 98056316) is (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione.
What is the SMILES notation for (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
The canonical SMILES for (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione is CC[C@H]1C(=O)NC2=NC(=O)[C@@H](C)[C@@H]2C1=O.
What is the InChIKey of (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
The InChIKey is DOOYPMDYFWMLAR-KVQBGUIXSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-5-7(13)6-4(2)9(14)11-8(6)12-10(5)15/h4-6H,3H2,1-2H3,(H,11,12,14,15)/t4-,5+,6+/m0/s1.
What are the key properties of (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione has a molecular weight of 208.22 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione is sourced from PubChem (CID 98056316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).