3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C28H25NO5 — CID 138978763

IUPAC3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2C(=O)C[C@]21c1ccccc1
InChIInChI=1S/C28H25NO5/c1-33-26(31)25-28(21-15-9-4-10-16-21)17-22(30)23(28)24(20-13-7-3-8-14-20)29(25)27(32)34-18-19-11-5-2-6-12-19/h2-16,23-25H,17-18H2,1H3/t23-,24+,25-,28+/m1/s1
InChIKeyDBHDOTGWHJJZOM-JHXDXHAQSA-N
MW455.51 g/mol
LogP4.45
Rot. Bonds5

About 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 138978763) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
PubChem CID138978763
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2C(=O)C[C@]21c1ccccc1
InChIInChI=1S/C28H25NO5/c1-33-26(31)25-28(21-15-9-4-10-16-21)17-22(30)23(28)24(20-13-7-3-8-14-20)29(25)27(32)34-18-19-11-5-2-6-12-19/h2-16,23-25H,17-18H2,1H3/t23-,24+,25-,28+/m1/s1
InChIKeyDBHDOTGWHJJZOM-JHXDXHAQSA-N
XLogP4.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 138978981
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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 138978763) is 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is COC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2C(=O)C[C@]21c1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The InChIKey is DBHDOTGWHJJZOM-JHXDXHAQSA-N. The full InChI is InChI=1S/C28H25NO5/c1-33-26(31)25-28(21-15-9-4-10-16-21)17-22(30)23(28)24(20-13-7-3-8-14-20)29(25)27(32)34-18-19-11-5-2-6-12-19/h2-16,23-25H,17-18H2,1H3/t23-,24+,25-,28+/m1/s1.
What are the key properties of 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 138978763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).