(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one

C12H13NO3S — CID 125489294

IUPAC(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCS(=O)(=O)N1C[C@@H]2C[C@@]2(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO3S/c1-17(15,16)13-8-10-7-12(10,11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyBUPASWXEAUYHCB-JQWIXIFHSA-N
MW251.31 g/mol
LogP0.75
Rot. Bonds2

About (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one

(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 125489294) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID125489294
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCS(=O)(=O)N1C[C@@H]2C[C@@]2(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO3S/c1-17(15,16)13-8-10-7-12(10,11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyBUPASWXEAUYHCB-JQWIXIFHSA-N
XLogP0.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one (CID 125489294) is (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one is CS(=O)(=O)N1C[C@@H]2C[C@@]2(c2ccccc2)C1=O.
What is the InChIKey of (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is BUPASWXEAUYHCB-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-17(15,16)13-8-10-7-12(10,11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 251.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 125489294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).