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

C13H15NO4 — CID 10708295

IUPAC(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C13H15NO4/c15-13(16)12-10-7-14(8-11(17-10)18-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11-,12+/m0/s1
InChIKeyPACLTKCARBDZGA-SDDRHHMPSA-N
MW249.27 g/mol
LogP0.70
Rot. Bonds3

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

(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10708295) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10708295
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C13H15NO4/c15-13(16)12-10-7-14(8-11(17-10)18-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11-,12+/m0/s1
InChIKeyPACLTKCARBDZGA-SDDRHHMPSA-N
XLogP0.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 10708295) is (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is PACLTKCARBDZGA-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)12-10-7-14(8-11(17-10)18-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11-,12+/m0/s1.
What are the key properties of (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10708295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).