1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one

C13H23NO3S — CID 155121139

IUPAC1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
SMILESCCC[C@]12CS(=O)(=O)N(C(=O)CC)C1CC2(C)C
InChIInChI=1S/C13H23NO3S/c1-5-7-13-9-18(16,17)14(11(15)6-2)10(13)8-12(13,3)4/h10H,5-9H2,1-4H3/t10?,13-/m0/s1
InChIKeyJQVMUUZZCWDYIH-HQVZTVAUSA-N
MW273.40 g/mol
LogP2.15
Rot. Bonds3

About 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one

1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one (PubChem CID 155121139) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
PubChem CID155121139
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
SMILESCCC[C@]12CS(=O)(=O)N(C(=O)CC)C1CC2(C)C
InChIInChI=1S/C13H23NO3S/c1-5-7-13-9-18(16,17)14(11(15)6-2)10(13)8-12(13,3)4/h10H,5-9H2,1-4H3/t10?,13-/m0/s1
InChIKeyJQVMUUZZCWDYIH-HQVZTVAUSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396
(3R)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylhexan-1-one
CID 99961952
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 139077367
1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
CID 71148886
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-4,4-dimethylheptane-1,5-dione
CID 90397135
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 86785606
2,3-dimethyl-1,1-dioxo-3-propyl-1,2-thiazolidin-4-amine
CID 165475343
1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 143653272
(E)-1-[(1S,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 98463178
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one?
The IUPAC name of 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one (CID 155121139) is 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one?
The canonical SMILES for 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one is CCC[C@]12CS(=O)(=O)N(C(=O)CC)C1CC2(C)C.
What is the InChIKey of 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one?
The InChIKey is JQVMUUZZCWDYIH-HQVZTVAUSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-7-13-9-18(16,17)14(11(15)6-2)10(13)8-12(13,3)4/h10H,5-9H2,1-4H3/t10?,13-/m0/s1.
What are the key properties of 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one?
1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one has a molecular weight of 273.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-6,6-dimethyl-3,3-dioxo-5-propyl-3λ6-thia-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one is sourced from PubChem (CID 155121139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).