dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H22N2O6 — CID 154704878

IUPACdibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)N1C2CC(C(O)C2O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O6/c24-18-16-11-17(19(18)25)23(21(27)29-13-15-9-5-2-6-10-15)22(16)20(26)28-12-14-7-3-1-4-8-14/h1-10,16-19,24-25H,11-13H2
InChIKeyWHPRXQGDHSBBOF-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.06
Rot. Bonds4

About dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 154704878) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID154704878
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namedibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)N1C2CC(C(O)C2O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O6/c24-18-16-11-17(19(18)25)23(21(27)29-13-15-9-5-2-6-10-15)22(16)20(26)28-12-14-7-3-1-4-8-14/h1-10,16-19,24-25H,11-13H2
InChIKeyWHPRXQGDHSBBOF-UHFFFAOYSA-N
XLogP2.06
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541813
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl aziridine-1-carboxylate;silane
CID 158496499
4-hydroxy-2-phenylmethoxycarbonylpyrazolidine-1-carboxylic acid
CID 142684501
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 154704878) is dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OCc1ccccc1)N1C2CC(C(O)C2O)N1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is WHPRXQGDHSBBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-18-16-11-17(19(18)25)23(21(27)29-13-15-9-5-2-6-10-15)22(16)20(26)28-12-14-7-3-1-4-8-14/h1-10,16-19,24-25H,11-13H2.
What are the key properties of dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 154704878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).