6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate

C21H30N2O4 — CID 142494581

IUPAC6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
SMILESCC1C[C@H]2CN(C(=O)OCc3ccccc3)[C@@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O4/c1-15-12-17-13-23(19(24)26-14-16-8-6-5-7-9-16)18(15)10-11-22(17)20(25)27-21(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17-,18+/m0/s1
InChIKeyBVTXYTBVPKQINK-XSRYCBBQSA-N
MW374.48 g/mol
LogP4.04
Rot. Bonds2

About 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate

6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate (PubChem CID 142494581) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
PubChem CID142494581
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
SMILESCC1C[C@H]2CN(C(=O)OCc3ccccc3)[C@@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O4/c1-15-12-17-13-23(19(24)26-14-16-8-6-5-7-9-16)18(15)10-11-22(17)20(25)27-21(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17-,18+/m0/s1
InChIKeyBVTXYTBVPKQINK-XSRYCBBQSA-N
XLogP4.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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,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
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4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;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 162059182
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benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
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6-O-benzyl 1-O-tert-butyl 3-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate (CID 142494581) is 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate is CC1C[C@H]2CN(C(=O)OCc3ccccc3)[C@@H]1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate?
The InChIKey is BVTXYTBVPKQINK-XSRYCBBQSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-12-17-13-23(19(24)26-14-16-8-6-5-7-9-16)18(15)10-11-22(17)20(25)27-21(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17-,18+/m0/s1.
What are the key properties of 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate?
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate is sourced from PubChem (CID 142494581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).