methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C19H22N2O6 — CID 118440219

IUPACmethyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(=O)N(C)[C@H](C)C(=O)N2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O6/c1-10-16(22)21-12(17(23)20(10)3)8-19(2,18(24)25-4)15(21)11-5-6-13-14(7-11)27-9-26-13/h5-7,10,12,15H,8-9H2,1-4H3/t10-,12+,15?,19+/m1/s1
InChIKeyPBISRWCXBSRQMF-JKRYJMDOSA-N
MW374.39 g/mol
LogP1.10
Rot. Bonds2

About methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 118440219) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID118440219
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(=O)N(C)[C@H](C)C(=O)N2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O6/c1-10-16(22)21-12(17(23)20(10)3)8-19(2,18(24)25-4)15(21)11-5-6-13-14(7-11)27-9-26-13/h5-7,10,12,15H,8-9H2,1-4H3/t10-,12+,15?,19+/m1/s1
InChIKeyPBISRWCXBSRQMF-JKRYJMDOSA-N
XLogP1.10
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

(3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616446
6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 154394765
(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123436316
(7S,8aS)-6-(1,3-benzodioxol-5-yl)-3-benzyl-7-isocyano-2,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123423792
(3R,6S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-ethyl-3-methyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 134578657
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401
(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 134578593
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616466

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 118440219) is methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@@]1(C)C[C@H]2C(=O)N(C)[C@H](C)C(=O)N2C1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is PBISRWCXBSRQMF-JKRYJMDOSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10-16(22)21-12(17(23)20(10)3)8-19(2,18(24)25-4)15(21)11-5-6-13-14(7-11)27-9-26-13/h5-7,10,12,15H,8-9H2,1-4H3/t10-,12+,15?,19+/m1/s1.
What are the key properties of methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118440219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).