(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione

C18H23N3O3 — CID 138713324

IUPAC(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
SMILESO=C1N[C@H]2C(COC[C@@H]2N2CCCC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23N3O3/c22-17-18(23)21(10-13-6-2-1-3-7-13)15-12-24-11-14(16(15)19-17)20-8-4-5-9-20/h1-3,6-7,14-16H,4-5,8-12H2,(H,19,22)/t14-,15?,16+/m0/s1
InChIKeyHERUSIYJOTUXJW-DLDKDUQYSA-N
MW329.40 g/mol
LogP0.38
Rot. Bonds3

About (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione

(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione (PubChem CID 138713324) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
PubChem CID138713324
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
SMILESO=C1N[C@H]2C(COC[C@@H]2N2CCCC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23N3O3/c22-17-18(23)21(10-13-6-2-1-3-7-13)15-12-24-11-14(16(15)19-17)20-8-4-5-9-20/h1-3,6-7,14-16H,4-5,8-12H2,(H,19,22)/t14-,15?,16+/m0/s1
InChIKeyHERUSIYJOTUXJW-DLDKDUQYSA-N
XLogP0.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione with MolForge

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Related Compounds

(8aR)-4-benzyl-8-(dimethylamino)-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
CID 138713321
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
CID 162196794
(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
CID 139193112
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
CID 10611381
1-benzylpyrrolidine;1-(oxolan-2-yl)pyrrolidine
CID 138503515
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
1-[(4aR,8S,8aS)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 158912756

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
The IUPAC name of (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione (CID 138713324) is (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione.
What is the SMILES notation for (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
The canonical SMILES for (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione is O=C1N[C@H]2C(COC[C@@H]2N2CCCC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
The InChIKey is HERUSIYJOTUXJW-DLDKDUQYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-17-18(23)21(10-13-6-2-1-3-7-13)15-12-24-11-14(16(15)19-17)20-8-4-5-9-20/h1-3,6-7,14-16H,4-5,8-12H2,(H,19,22)/t14-,15?,16+/m0/s1.
What are the key properties of (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione?
(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione has a molecular weight of 329.40 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione is sourced from PubChem (CID 138713324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).