1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate

C20H28N2O4 — CID 146675699

IUPAC1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)CC1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)22-11-10-16-13-21(12-15-8-6-5-7-9-15)14-20(16,22)17(23)25-4/h5-9,16H,10-14H2,1-4H3
InChIKeyKWSAEUJQUUZEGF-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.67
Rot. Bonds3

About 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate

1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate (PubChem CID 146675699) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate
PubChem CID146675699
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)CC1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)22-11-10-16-13-21(12-15-8-6-5-7-9-15)14-20(16,22)17(23)25-4/h5-9,16H,10-14H2,1-4H3
InChIKeyKWSAEUJQUUZEGF-UHFFFAOYSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate (CID 146675699) is 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate is COC(=O)C12CN(Cc3ccccc3)CC1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate?
The InChIKey is KWSAEUJQUUZEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)22-11-10-16-13-21(12-15-8-6-5-7-9-15)14-20(16,22)17(23)25-4/h5-9,16H,10-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate?
1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6a-O-methyl 5-benzyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,6a-dicarboxylate is sourced from PubChem (CID 146675699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).