potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H9ClKNO5S — CID 23707052

IUPACpotassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(CCl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[K+]
InChIInChI=1S/C8H10ClNO5S.K/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15;/h5-6H,2-3H2,1H3,(H,12,13);/q;+1/p-1/t5-,6+,8+;/m1./s1
InChIKeyGMJQFFRLFJLBSC-YWHDXUBYSA-M
MW305.78 g/mol
LogP-4.91
Rot. Bonds2

About potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23707052) has the molecular formula C8H9ClKNO5S and a molecular weight of 305.78 g/mol. Its IUPAC name is potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23707052
Molecular FormulaC8H9ClKNO5S
Molecular Weight305.78 g/mol
Exact Mass304.95
IUPAC Namepotassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(CCl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[K+]
InChIInChI=1S/C8H10ClNO5S.K/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15;/h5-6H,2-3H2,1H3,(H,12,13);/q;+1/p-1/t5-,6+,8+;/m1./s1
InChIKeyGMJQFFRLFJLBSC-YWHDXUBYSA-M
XLogP-4.91
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 5-4.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23707052) is potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(CCl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[K+].
What is the InChIKey of potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GMJQFFRLFJLBSC-YWHDXUBYSA-M. The full InChI is InChI=1S/C8H10ClNO5S.K/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15;/h5-6H,2-3H2,1H3,(H,12,13);/q;+1/p-1/t5-,6+,8+;/m1./s1.
What are the key properties of potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 305.78 g/mol, XLogP of -4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23707052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).