1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C26H31FN2O5 — CID 67891462

IUPAC1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C26H31FN2O5/c1-26(2,3)34-25(31)29-15-22(32-16-19-9-11-20(27)12-10-19)23-21(29)13-14-28(23)24(30)33-17-18-7-5-4-6-8-18/h4-12,21-23H,13-17H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyQAWVYJLVKZPBNC-VJBWXMMDSA-N
MW470.54 g/mol
LogP4.74
Rot. Bonds5

About 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 67891462) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID67891462
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C26H31FN2O5/c1-26(2,3)34-25(31)29-15-22(32-16-19-9-11-20(27)12-10-19)23-21(29)13-14-28(23)24(30)33-17-18-7-5-4-6-8-18/h4-12,21-23H,13-17H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyQAWVYJLVKZPBNC-VJBWXMMDSA-N
XLogP4.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 67891462) is 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is QAWVYJLVKZPBNC-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-26(2,3)34-25(31)29-15-22(32-16-19-9-11-20(27)12-10-19)23-21(29)13-14-28(23)24(30)33-17-18-7-5-4-6-8-18/h4-12,21-23H,13-17H2,1-3H3/t21-,22+,23+/m1/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 470.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 67891462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).