(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione

C13H13NO2 — CID 131863341

IUPAC(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
SMILESO=C1C[C@H]2C[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C13H13NO2/c15-12-7-10-6-11(12)13(16)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyMJXVIMMFGRUUCC-MNOVXSKESA-N
MW215.25 g/mol
LogP1.38
Rot. Bonds2

About (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione

(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 131863341) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
PubChem CID131863341
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
SMILESO=C1C[C@H]2C[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C13H13NO2/c15-12-7-10-6-11(12)13(16)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyMJXVIMMFGRUUCC-MNOVXSKESA-N
XLogP1.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one
CID 100971707
2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one
CID 59730616
7-benzyl-7-azabicyclo[2.2.1]heptan-2-one
CID 83679878
(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione
CID 98399169
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
1-benzyl-2-phenyl-2,3-dihydroquinolin-4-one
CID 134841606
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione (CID 131863341) is (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione is O=C1C[C@H]2C[C@@H]1C(=O)N2Cc1ccccc1.
What is the InChIKey of (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is MJXVIMMFGRUUCC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-7-10-6-11(12)13(16)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1.
What are the key properties of (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione?
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 215.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 131863341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).