(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C13H13NO5 — CID 23643104

IUPAC(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H13NO5/c15-12-10-11(13(16)17)19-9(18-10)7-14(12)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyJBRUIYKDCGYKTK-HBNTYKKESA-N
MW263.25 g/mol
LogP0.22
Rot. Bonds3

About (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 23643104) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID23643104
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H13NO5/c15-12-10-11(13(16)17)19-9(18-10)7-14(12)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyJBRUIYKDCGYKTK-HBNTYKKESA-N
XLogP0.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 23643104) is (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is JBRUIYKDCGYKTK-HBNTYKKESA-N. The full InChI is InChI=1S/C13H13NO5/c15-12-10-11(13(16)17)19-9(18-10)7-14(12)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,16,17)/t9-,10+,11+/m0/s1.
What are the key properties of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 23643104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).