(2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H15BrFNO5S — CID 57278263

About (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57278263) has the molecular formula C16H15BrFNO5S and a molecular weight of 432.27 g/mol. Its IUPAC name is (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 57278263
• Molecular Formula: C16H15BrFNO5S
• Molecular Weight: 432.27 g/mol
• Exact Mass: 430.98
• IUPAC Name: (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@H]2N(C(=O)C2(Br)C(=O)C(O)c2ccc(F)cc2)[C@H]1C(=O)O
• InChI: InChI=1S/C16H15BrFNO5S/c1-15(2)10(12(22)23)19-13(24)16(17,14(19)25-15)11(21)9(20)7-3-5-8(18)6-4-7/h3-6,9-10,14,20H,1-2H3,(H,22,23)/t9?,10-,14+,16?/m0/s1
• InChIKey: PDJCAAVOZNYCSW-ILAUIXFOSA-N
• XLogP: 1.71
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.27
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57278263) is (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)C2(Br)C(=O)C(O)c2ccc(F)cc2)[C@H]1C(=O)O.

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

The InChIKey is PDJCAAVOZNYCSW-ILAUIXFOSA-N. The full InChI is InChI=1S/C16H15BrFNO5S/c1-15(2)10(12(22)23)19-13(24)16(17,14(19)25-15)11(21)9(20)7-3-5-8(18)6-4-7/h3-6,9-10,14,20H,1-2H3,(H,22,23)/t9?,10-,14+,16?/m0/s1.

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

(2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 432.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57278263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).