3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one

C14H16N2O3S — CID 84815001

IUPAC3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
SMILESNC1(c2ccccc2N2CC3CC(C2=O)S3(=O)=O)CC1
InChIInChI=1S/C14H16N2O3S/c15-14(5-6-14)10-3-1-2-4-11(10)16-8-9-7-12(13(16)17)20(9,18)19/h1-4,9,12H,5-8,15H2
InChIKeyVWWVHWQDKDCUJP-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.54
Rot. Bonds2

About 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one

3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84815001) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84815001
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
SMILESNC1(c2ccccc2N2CC3CC(C2=O)S3(=O)=O)CC1
InChIInChI=1S/C14H16N2O3S/c15-14(5-6-14)10-3-1-2-4-11(10)16-8-9-7-12(13(16)17)20(9,18)19/h1-4,9,12H,5-8,15H2
InChIKeyVWWVHWQDKDCUJP-UHFFFAOYSA-N
XLogP0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one (CID 84815001) is 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one is NC1(c2ccccc2N2CC3CC(C2=O)S3(=O)=O)CC1.
What is the InChIKey of 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is VWWVHWQDKDCUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-14(5-6-14)10-3-1-2-4-11(10)16-8-9-7-12(13(16)17)20(9,18)19/h1-4,9,12H,5-8,15H2.
What are the key properties of 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 292.36 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84815001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).