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

C21H19NO8 — CID 10223456

IUPAC5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCOC(=O)c1ccc(CN2CC3(c4ccc(O)cc4)OC(C(=O)O)C(O3)C2=O)cc1
InChIInChI=1S/C21H19NO8/c1-28-20(27)13-4-2-12(3-5-13)10-22-11-21(14-6-8-15(23)9-7-14)29-16(18(22)24)17(30-21)19(25)26/h2-9,16-17,23H,10-11H2,1H3,(H,25,26)
InChIKeyQUYDTHVEDUFDQC-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.24
Rot. Bonds5

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

5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10223456) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10223456
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCOC(=O)c1ccc(CN2CC3(c4ccc(O)cc4)OC(C(=O)O)C(O3)C2=O)cc1
InChIInChI=1S/C21H19NO8/c1-28-20(27)13-4-2-12(3-5-13)10-22-11-21(14-6-8-15(23)9-7-14)29-16(18(22)24)17(30-21)19(25)26/h2-9,16-17,23H,10-11H2,1H3,(H,25,26)
InChIKeyQUYDTHVEDUFDQC-UHFFFAOYSA-N
XLogP1.24
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 10223456) is 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is COC(=O)c1ccc(CN2CC3(c4ccc(O)cc4)OC(C(=O)O)C(O3)C2=O)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is QUYDTHVEDUFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-28-20(27)13-4-2-12(3-5-13)10-22-11-21(14-6-8-15(23)9-7-14)29-16(18(22)24)17(30-21)19(25)26/h2-9,16-17,23H,10-11H2,1H3,(H,25,26).
What are the key properties of 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10223456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).