ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate

C16H28N2O5 — CID 10664049

IUPACditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(O)CN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)17-7-10-11(8-17)18(9-12(10)19)14(21)23-16(4,5)6/h10-12,19H,7-9H2,1-6H3
InChIKeyVGXFZDRBMNAGKP-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.83
Rot. Bonds

About ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate

ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate (PubChem CID 10664049) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
PubChem CID10664049
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(O)CN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)17-7-10-11(8-17)18(9-12(10)19)14(21)23-16(4,5)6/h10-12,19H,7-9H2,1-6H3
InChIKeyVGXFZDRBMNAGKP-UHFFFAOYSA-N
XLogP1.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
CID 130003112
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (6aS)-6-hydroxy-1,3,3a,5,6,6a-hexahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 68963083
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate?
The IUPAC name of ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate (CID 10664049) is ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CC2C(O)CN(C(=O)OC(C)(C)C)C2C1.
What is the InChIKey of ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate?
The InChIKey is VGXFZDRBMNAGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)17-7-10-11(8-17)18(9-12(10)19)14(21)23-16(4,5)6/h10-12,19H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate?
ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 10664049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).