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

C13H14N2O5 — CID 25263502

IUPAC(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NO)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H14N2O5/c16-12(14-18)10-11-13(17)15(7-9(19-10)20-11)6-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2,(H,14,16)/t9-,10-,11-/m1/s1
InChIKeyRUFIAGIBWTXXPZ-GMTAPVOTSA-N
MW278.26 g/mol
LogP-0.36
Rot. Bonds3

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

(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 25263502) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID25263502
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NO)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H14N2O5/c16-12(14-18)10-11-13(17)15(7-9(19-10)20-11)6-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2,(H,14,16)/t9-,10-,11-/m1/s1
InChIKeyRUFIAGIBWTXXPZ-GMTAPVOTSA-N
XLogP-0.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 25263502) is (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(NO)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is RUFIAGIBWTXXPZ-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(14-18)10-11-13(17)15(7-9(19-10)20-11)6-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2,(H,14,16)/t9-,10-,11-/m1/s1.
What are the key properties of (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 278.26 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 25263502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).