(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one

C9H11N3O4S — CID 135454763

IUPAC(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)[C@H](C(=O)C=[N+]=[N-])N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C9H11N3O4S/c1-9(2)8(5(13)4-11-10)12-6(14)3-7(12)17(9,15)16/h4,7-8H,3H2,1-2H3/t7-,8+/m1/s1
InChIKeyYQQDTOJVWIXAAM-SFYZADRCSA-N
MW257.27 g/mol
LogP-1.01
Rot. Bonds2

About (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one

(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 135454763) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID135454763
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)[C@H](C(=O)C=[N+]=[N-])N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C9H11N3O4S/c1-9(2)8(5(13)4-11-10)12-6(14)3-7(12)17(9,15)16/h4,7-8H,3H2,1-2H3/t7-,8+/m1/s1
InChIKeyYQQDTOJVWIXAAM-SFYZADRCSA-N
XLogP-1.01
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 135454763) is (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)[C@H](C(=O)C=[N+]=[N-])N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is YQQDTOJVWIXAAM-SFYZADRCSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-9(2)8(5(13)4-11-10)12-6(14)3-7(12)17(9,15)16/h4,7-8H,3H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 257.27 g/mol, XLogP of -1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 135454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).