3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C21H19NO7 — CID 10178923

IUPAC3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCOC(=O)c1ccccc1C12CN(Cc3ccccc3)C(=O)C(O1)C(C(=O)O)O2
InChIInChI=1S/C21H19NO7/c1-27-20(26)14-9-5-6-10-15(14)21-12-22(11-13-7-3-2-4-8-13)18(23)16(28-21)17(29-21)19(24)25/h2-10,16-17H,11-12H2,1H3,(H,24,25)
InChIKeyOXJYWVAJGYTIJY-UHFFFAOYSA-N
MW397.38 g/mol
LogP1.54
Rot. Bonds5

About 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10178923) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10178923
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCOC(=O)c1ccccc1C12CN(Cc3ccccc3)C(=O)C(O1)C(C(=O)O)O2
InChIInChI=1S/C21H19NO7/c1-27-20(26)14-9-5-6-10-15(14)21-12-22(11-13-7-3-2-4-8-13)18(23)16(28-21)17(29-21)19(24)25/h2-10,16-17H,11-12H2,1H3,(H,24,25)
InChIKeyOXJYWVAJGYTIJY-UHFFFAOYSA-N
XLogP1.54
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 10178923) is 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is COC(=O)c1ccccc1C12CN(Cc3ccccc3)C(=O)C(O1)C(C(=O)O)O2.
What is the InChIKey of 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is OXJYWVAJGYTIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-27-20(26)14-9-5-6-10-15(14)21-12-22(11-13-7-3-2-4-8-13)18(23)16(28-21)17(29-21)19(24)25/h2-10,16-17H,11-12H2,1H3,(H,24,25).
What are the key properties of 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10178923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).