(4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione

C14H16N2O3 — CID 141405752

IUPAC(4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione
SMILESO=C1[C@H]2CCC[NH+]([O-])[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H16N2O3/c17-13-11-7-4-8-16(19)12(11)14(18)15(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9H2/t11-,12+/m0/s1
InChIKeyGMNKYVTXZKWVEZ-NWDGAFQWSA-N
MW260.29 g/mol
LogP-0.28
Rot. Bonds2

About (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione

(4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione (PubChem CID 141405752) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione.

Molecular Properties

Compound Name(4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione
PubChem CID141405752
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione
SMILESO=C1[C@H]2CCC[NH+]([O-])[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H16N2O3/c17-13-11-7-4-8-16(19)12(11)14(18)15(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9H2/t11-,12+/m0/s1
InChIKeyGMNKYVTXZKWVEZ-NWDGAFQWSA-N
XLogP-0.28
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione with MolForge

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Related Compounds

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(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
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CID 124713956
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CID 98176114
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60877631
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
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2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione?
The IUPAC name of (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione (CID 141405752) is (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione.
What is the SMILES notation for (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione?
The canonical SMILES for (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione is O=C1[C@H]2CCC[NH+]([O-])[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione?
The InChIKey is GMNKYVTXZKWVEZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13-11-7-4-8-16(19)12(11)14(18)15(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9H2/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione?
(4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione has a molecular weight of 260.29 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-benzyl-1-oxido-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-1-ium-5,7-dione is sourced from PubChem (CID 141405752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).