1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H16ClNO6S — CID 70482291

IUPAC1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(Cl)OC(=O)[C@@H]1N2C(=O)[C@@H](CO)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C11H16ClNO6S/c1-5(12)19-10(16)7-11(2,3)20(17,18)9-6(4-14)8(15)13(7)9/h5-7,9,14H,4H2,1-3H3/t5?,6-,7+,9-/m1/s1
InChIKeyJUNNKUTUVHHORW-YVPPNDTHSA-N
MW325.77 g/mol
LogP-0.53
Rot. Bonds3

About 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70482291) has the molecular formula C11H16ClNO6S and a molecular weight of 325.77 g/mol. Its IUPAC name is 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70482291
Molecular FormulaC11H16ClNO6S
Molecular Weight325.77 g/mol
Exact Mass325.04
IUPAC Name1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(Cl)OC(=O)[C@@H]1N2C(=O)[C@@H](CO)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C11H16ClNO6S/c1-5(12)19-10(16)7-11(2,3)20(17,18)9-6(4-14)8(15)13(7)9/h5-7,9,14H,4H2,1-3H3/t5?,6-,7+,9-/m1/s1
InChIKeyJUNNKUTUVHHORW-YVPPNDTHSA-N
XLogP-0.53
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-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 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 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) is 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(Cl)OC(=O)[C@@H]1N2C(=O)[C@@H](CO)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JUNNKUTUVHHORW-YVPPNDTHSA-N. The full InChI is InChI=1S/C11H16ClNO6S/c1-5(12)19-10(16)7-11(2,3)20(17,18)9-6(4-14)8(15)13(7)9/h5-7,9,14H,4H2,1-3H3/t5?,6-,7+,9-/m1/s1.
What are the key properties of 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 325.77 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70482291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).