3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C13H15NO4S — CID 142645246

IUPAC3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1CC2OC(CS(=O)(=O)Cc3ccccc3)CN12
InChIInChI=1S/C13H15NO4S/c15-12-6-13-14(12)7-11(18-13)9-19(16,17)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKeyOPXRWGRJFRAMGI-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.56
Rot. Bonds4

About 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 142645246) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID142645246
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1CC2OC(CS(=O)(=O)Cc3ccccc3)CN12
InChIInChI=1S/C13H15NO4S/c15-12-6-13-14(12)7-11(18-13)9-19(16,17)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKeyOPXRWGRJFRAMGI-UHFFFAOYSA-N
XLogP0.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
CID 11779889
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
CID 174401893
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1094085
(4R)-4-(4-benzylsulfonylpiperazine-1-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 9209266
1-(benzylsulfonylmethyl)piperidine
CID 22922289
N-[(3R)-5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-sulfonamide
CID 42193458
N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-sulfonamide
CID 45234279
1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712027

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 142645246) is 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is O=C1CC2OC(CS(=O)(=O)Cc3ccccc3)CN12.
What is the InChIKey of 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is OPXRWGRJFRAMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12-6-13-14(12)7-11(18-13)9-19(16,17)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2.
What are the key properties of 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 281.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 142645246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).