(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H10N2O5S — CID 54319355

IUPAC(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[C-]#[N+][C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C9H10N2O5S/c1-9(2)5(8(13)14)11-6(12)4(10-3)7(11)17(9,15)16/h4-5,7H,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
InChIKeySQNNTGGSWQBZJV-JCGDXUMPSA-N
MW258.25 g/mol
LogP-0.90
Rot. Bonds1

About (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54319355) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54319355
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[C-]#[N+][C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C9H10N2O5S/c1-9(2)5(8(13)14)11-6(12)4(10-3)7(11)17(9,15)16/h4-5,7H,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
InChIKeySQNNTGGSWQBZJV-JCGDXUMPSA-N
XLogP-0.90
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319009
(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516242
(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10065713
(2S,5R,6S)-6-[amino(ethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465770
(2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519090
(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 52918093
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91222477
(2S,5R,6S)-6-[amino(phenylmethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465558
2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587464

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54319355) is (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is [C-]#[N+][C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SQNNTGGSWQBZJV-JCGDXUMPSA-N. The full InChI is InChI=1S/C9H10N2O5S/c1-9(2)5(8(13)14)11-6(12)4(10-3)7(11)17(9,15)16/h4-5,7H,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1.
What are the key properties of (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 258.25 g/mol, XLogP of -0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54319355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).