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

C13H14N2O4 — CID 46229034

IUPAC(1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H14N2O4/c14-12(16)10-11-13(17)15(7-9(18-10)19-11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H2,14,16)/t9-,10-,11-/m1/s1
InChIKeySMHGHSGAYGAYNE-GMTAPVOTSA-N
MW262.26 g/mol
LogP-0.38
Rot. Bonds3

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

(1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229034) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229034
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H14N2O4/c14-12(16)10-11-13(17)15(7-9(18-10)19-11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H2,14,16)/t9-,10-,11-/m1/s1
InChIKeySMHGHSGAYGAYNE-GMTAPVOTSA-N
XLogP-0.38
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229034) is (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is NC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is SMHGHSGAYGAYNE-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-12(16)10-11-13(17)15(7-9(18-10)19-11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H2,14,16)/t9-,10-,11-/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 262.26 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).