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

C19H26N2O5 — CID 57332592

IUPAC1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(O)C[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-14-9-10-20(15(14)11-16(21)22)17(23)25-12-13-7-5-4-6-8-13/h4-8,14-16,22H,9-12H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyFAAJCIDDEGXYIH-KSCSMHSMSA-N
MW362.43 g/mol
LogP2.73
Rot. Bonds2

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

1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 57332592) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID57332592
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(O)C[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-14-9-10-20(15(14)11-16(21)22)17(23)25-12-13-7-5-4-6-8-13/h4-8,14-16,22H,9-12H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyFAAJCIDDEGXYIH-KSCSMHSMSA-N
XLogP2.73
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 67410613
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
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CID 118865465

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-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 (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 57332592) is 1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-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 (3aS,6aS)-5-hydroxy-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 (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is CC(C)(C)OC(=O)N1C(O)C[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is FAAJCIDDEGXYIH-KSCSMHSMSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-14-9-10-20(15(14)11-16(21)22)17(23)25-12-13-7-5-4-6-8-13/h4-8,14-16,22H,9-12H2,1-3H3/t14-,15-,16?/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 57332592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).