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

C9H12BrNO5S — CID 54319009

IUPAC(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CBr)[C@H]2S1(=O)=O
InChIInChI=1S/C9H12BrNO5S/c1-9(2)5(8(13)14)11-6(12)4(3-10)7(11)17(9,15)16/h4-5,7H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
InChIKeySQGYJNZYDHNNLE-JCGDXUMPSA-N
MW326.17 g/mol
LogP-0.17
Rot. Bonds2

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

(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54319009) has the molecular formula C9H12BrNO5S and a molecular weight of 326.17 g/mol. Its IUPAC name is (2S,5R,6R)-6-(bromomethyl)-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-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54319009
Molecular FormulaC9H12BrNO5S
Molecular Weight326.17 g/mol
Exact Mass324.96
IUPAC Name(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CBr)[C@H]2S1(=O)=O
InChIInChI=1S/C9H12BrNO5S/c1-9(2)5(8(13)14)11-6(12)4(3-10)7(11)17(9,15)16/h4-5,7H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
InChIKeySQGYJNZYDHNNLE-JCGDXUMPSA-N
XLogP-0.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70469752
(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,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
(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
1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70482291
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(bromomethyl)-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-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54319009) is (2S,5R,6R)-6-(bromomethyl)-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-(bromomethyl)-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-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CBr)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SQGYJNZYDHNNLE-JCGDXUMPSA-N. The full InChI is InChI=1S/C9H12BrNO5S/c1-9(2)5(8(13)14)11-6(12)4(3-10)7(11)17(9,15)16/h4-5,7H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 326.17 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54319009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).