2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate

C28H34N2O6 — CID 71305274

IUPAC2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
SMILESCCOC(=O)[C@]12CN(C(=O)OCc3ccccc3)C[C@@]1(c1ccccc1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N2O6/c1-5-34-23(31)28-19-29(24(32)35-16-21-12-8-6-9-13-21)17-27(28,22-14-10-7-11-15-22)18-30(20-28)25(33)36-26(2,3)4/h6-15H,5,16-20H2,1-4H3/t27-,28+/m0/s1
InChIKeyACZMGHNGLPBWNZ-WUFINQPMSA-N
MW494.59 g/mol
LogP4.38
Rot. Bonds5

About 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate

2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate (PubChem CID 71305274) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
PubChem CID71305274
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
SMILESCCOC(=O)[C@]12CN(C(=O)OCc3ccccc3)C[C@@]1(c1ccccc1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N2O6/c1-5-34-23(31)28-19-29(24(32)35-16-21-12-8-6-9-13-21)17-27(28,22-14-10-7-11-15-22)18-30(20-28)25(33)36-26(2,3)4/h6-15H,5,16-20H2,1-4H3/t27-,28+/m0/s1
InChIKeyACZMGHNGLPBWNZ-WUFINQPMSA-N
XLogP4.38
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
The IUPAC name of 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate (CID 71305274) is 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
The canonical SMILES for 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate is CCOC(=O)[C@]12CN(C(=O)OCc3ccccc3)C[C@@]1(c1ccccc1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
The InChIKey is ACZMGHNGLPBWNZ-WUFINQPMSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-5-34-23(31)28-19-29(24(32)35-16-21-12-8-6-9-13-21)17-27(28,22-14-10-7-11-15-22)18-30(20-28)25(33)36-26(2,3)4/h6-15H,5,16-20H2,1-4H3/t27-,28+/m0/s1.
What are the key properties of 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate is sourced from PubChem (CID 71305274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).