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

C12H16N2O3 — CID 129460344

IUPAC(3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
SMILESCCCC[C@@H]1C(=O)NC2=NC(=O)[C@H](C)[C@@H]2C1=O
InChIInChI=1S/C12H16N2O3/c1-3-4-5-7-9(15)8-6(2)11(16)13-10(8)14-12(7)17/h6-8H,3-5H2,1-2H3,(H,13,14,16,17)/t6-,7+,8-/m1/s1
InChIKeyFYNNMPMUFJBCEZ-GJMOJQLCSA-N
MW236.27 g/mol
LogP0.68
Rot. Bonds3

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

(3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione (PubChem CID 129460344) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione.

Molecular Properties

Compound Name(3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
PubChem CID129460344
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
SMILESCCCC[C@@H]1C(=O)NC2=NC(=O)[C@H](C)[C@@H]2C1=O
InChIInChI=1S/C12H16N2O3/c1-3-4-5-7-9(15)8-6(2)11(16)13-10(8)14-12(7)17/h6-8H,3-5H2,1-2H3,(H,13,14,16,17)/t6-,7+,8-/m1/s1
InChIKeyFYNNMPMUFJBCEZ-GJMOJQLCSA-N
XLogP0.68
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.68
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 (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
The IUPAC name of (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione (CID 129460344) is (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione.
What is the SMILES notation for (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
The canonical SMILES for (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione is CCCC[C@@H]1C(=O)NC2=NC(=O)[C@H](C)[C@@H]2C1=O.
What is the InChIKey of (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
The InChIKey is FYNNMPMUFJBCEZ-GJMOJQLCSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-4-5-7-9(15)8-6(2)11(16)13-10(8)14-12(7)17/h6-8H,3-5H2,1-2H3,(H,13,14,16,17)/t6-,7+,8-/m1/s1.
What are the key properties of (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione?
(3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione has a molecular weight of 236.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione is sourced from PubChem (CID 129460344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).