3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C18H15NO6 — CID 10132094

IUPAC3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)C1OC2(c3ccccc3)CN(c3ccc(O)cc3)C(=O)C1O2
InChIInChI=1S/C18H15NO6/c20-13-8-6-12(7-9-13)19-10-18(11-4-2-1-3-5-11)24-14(16(19)21)15(25-18)17(22)23/h1-9,14-15,20H,10H2,(H,22,23)
InChIKeyZPJPYYXKTLYNLJ-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.46
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10132094) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10132094
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)C1OC2(c3ccccc3)CN(c3ccc(O)cc3)C(=O)C1O2
InChIInChI=1S/C18H15NO6/c20-13-8-6-12(7-9-13)19-10-18(11-4-2-1-3-5-11)24-14(16(19)21)15(25-18)17(22)23/h1-9,14-15,20H,10H2,(H,22,23)
InChIKeyZPJPYYXKTLYNLJ-UHFFFAOYSA-N
XLogP1.46
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-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-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 10132094) is 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)C1OC2(c3ccccc3)CN(c3ccc(O)cc3)C(=O)C1O2.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is ZPJPYYXKTLYNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c20-13-8-6-12(7-9-13)19-10-18(11-4-2-1-3-5-11)24-14(16(19)21)15(25-18)17(22)23/h1-9,14-15,20H,10H2,(H,22,23).
What are the key properties of 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 341.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10132094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).