ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate

C17H31N3O4 — CID 22609586

IUPACditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
SMILESCN1CC2C(C1)N(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-16(2,3)23-14(21)19-8-9-20(15(22)24-17(4,5)6)13-11-18(7)10-12(13)19/h12-13H,8-11H2,1-7H3
InChIKeyRDQWODMNOOCCDP-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.16
Rot. Bonds

About ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate

ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate (PubChem CID 22609586) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
PubChem CID22609586
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nameditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
SMILESCN1CC2C(C1)N(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-16(2,3)23-14(21)19-8-9-20(15(22)24-17(4,5)6)13-11-18(7)10-12(13)19/h12-13H,8-11H2,1-7H3
InChIKeyRDQWODMNOOCCDP-UHFFFAOYSA-N
XLogP2.16
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate with MolForge

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Related Compounds

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tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate (CID 22609586) is ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate is CN1CC2C(C1)N(C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate?
The InChIKey is RDQWODMNOOCCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-16(2,3)23-14(21)19-8-9-20(15(22)24-17(4,5)6)13-11-18(7)10-12(13)19/h12-13H,8-11H2,1-7H3.
What are the key properties of ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate?
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate is sourced from PubChem (CID 22609586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).