tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C17H28N2O4 — CID 46201182

IUPACtert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCCCCCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C17H28N2O4/c1-5-6-7-8-9-19-14(20)12-10-18(11-13(12)15(19)21)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyQAOFQHSTOZVSCR-BETUJISGSA-N
MW324.42 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 46201182) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID46201182
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCCCCCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C17H28N2O4/c1-5-6-7-8-9-19-14(20)12-10-18(11-13(12)15(19)21)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyQAOFQHSTOZVSCR-BETUJISGSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 46201182) is tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CCCCCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1=O.
What is the InChIKey of tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is QAOFQHSTOZVSCR-BETUJISGSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-5-6-7-8-9-19-14(20)12-10-18(11-13(12)15(19)21)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13+.
What are the key properties of tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 46201182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).