5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C21H40N4O — CID 163962747

IUPAC5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCC(C)(C)N1CC(=O)N2CCCC2C1.CC(C)(C)N1CC2CNCC2C1
InChIInChI=1S/C11H20N2O.C10H20N2/c1-11(2,3)12-7-9-5-4-6-13(9)10(14)8-12;1-10(2,3)12-6-8-4-11-5-9(8)7-12/h9H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3
InChIKeySIYWXJWEGPATPW-UHFFFAOYSA-N
MW364.58 g/mol
LogP2.03
Rot. Bonds

About 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 163962747) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID163962747
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCC(C)(C)N1CC(=O)N2CCCC2C1.CC(C)(C)N1CC2CNCC2C1
InChIInChI=1S/C11H20N2O.C10H20N2/c1-11(2,3)12-7-9-5-4-6-13(9)10(14)8-12;1-10(2,3)12-6-8-4-11-5-9(8)7-12/h9H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3
InChIKeySIYWXJWEGPATPW-UHFFFAOYSA-N
XLogP2.03
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 163962747) is 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CC(C)(C)N1CC(=O)N2CCCC2C1.CC(C)(C)N1CC2CNCC2C1.
What is the InChIKey of 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is SIYWXJWEGPATPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O.C10H20N2/c1-11(2,3)12-7-9-5-4-6-13(9)10(14)8-12;1-10(2,3)12-6-8-4-11-5-9(8)7-12/h9H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 364.58 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 163962747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).