chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H13BrClNO4S — CID 15574938

About chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 15574938) has the molecular formula C10H13BrClNO4S and a molecular weight of 358.64 g/mol. Its IUPAC name is chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 15574938
• Molecular Formula: C10H13BrClNO4S
• Molecular Weight: 358.64 g/mol
• Exact Mass: 356.94
• IUPAC Name: chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@H]2N(C(=O)[C@@]2(Br)CO)[C@H]1C(=O)OCCl
• InChI: InChI=1S/C10H13BrClNO4S/c1-9(2)5(6(15)17-4-12)13-7(16)10(11,3-14)8(13)18-9/h5,8,14H,3-4H2,1-2H3/t5-,8+,10-/m0/s1
• InChIKey: NOJDTEDBEZOYPW-LWELHUNNSA-N
• XLogP: 0.91
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.64
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 15574938) is chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)[C@@]2(Br)CO)[C@H]1C(=O)OCCl.

What is the InChIKey of chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is NOJDTEDBEZOYPW-LWELHUNNSA-N. The full InChI is InChI=1S/C10H13BrClNO4S/c1-9(2)5(6(15)17-4-12)13-7(16)10(11,3-14)8(13)18-9/h5,8,14H,3-4H2,1-2H3/t5-,8+,10-/m0/s1.

What are the key properties of chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 358.64 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 15574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).