(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C14H13NO5 — CID 71747182

IUPAC(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESC=C1[C@H]2O[C@@H](O[C@H]2C(=O)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H13NO5/c1-8-10-11(13(17)18)20-14(19-10)12(16)15(8)7-9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,17,18)/t10-,11-,14+/m1/s1
InChIKeyDDYHRVMRESEAHL-GYSYKLTISA-N
MW275.26 g/mol
LogP0.74
Rot. Bonds3

About (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 71747182) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID71747182
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESC=C1[C@H]2O[C@@H](O[C@H]2C(=O)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H13NO5/c1-8-10-11(13(17)18)20-14(19-10)12(16)15(8)7-9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,17,18)/t10-,11-,14+/m1/s1
InChIKeyDDYHRVMRESEAHL-GYSYKLTISA-N
XLogP0.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.74
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-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 71747182) is (1R,5S,7R)-3-benzyl-2-methylidene-4-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-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is C=C1[C@H]2O[C@@H](O[C@H]2C(=O)O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is DDYHRVMRESEAHL-GYSYKLTISA-N. The full InChI is InChI=1S/C14H13NO5/c1-8-10-11(13(17)18)20-14(19-10)12(16)15(8)7-9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,17,18)/t10-,11-,14+/m1/s1.
What are the key properties of (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.74, 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-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 71747182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).