(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C13H14N2O2 — CID 131896652

IUPAC(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)13(17)11(14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16)/t10-,11-/m0/s1
InChIKeyKHLPKFYOHNHMPR-QWRGUYRKSA-N
MW230.27 g/mol
LogP0.85
Rot. Bonds1

About (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 131896652) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID131896652
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)13(17)11(14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16)/t10-,11-/m0/s1
InChIKeyKHLPKFYOHNHMPR-QWRGUYRKSA-N
XLogP0.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 162864462
(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone
CID 163071626
(4S,9aS)-3-(cyclohexylmethyl)-4-phenyl-2,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepine-1,5-dione
CID 101494737
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
2-[2,8,11,14,17,20,23-heptaoxo-21-phenyl-12,15,18-tri(propan-2-yl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-9-yl]acetamide
CID 10417548
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 57397356
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone
CID 101352496
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 131896652) is (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is KHLPKFYOHNHMPR-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)13(17)11(14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 230.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 131896652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).