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

C17H20BrNO4S — CID 70587817

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

benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70587817) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70587817
• Molecular Formula: C17H20BrNO4S
• Molecular Weight: 414.32 g/mol
• Exact Mass: 413.03
• IUPAC Name: benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-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)CCO)[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H20BrNO4S/c1-16(2)12(13(21)23-10-11-6-4-3-5-7-11)19-14(22)17(18,8-9-20)15(19)24-16/h3-7,12,15,20H,8-10H2,1-2H3/t12-,15+,17-/m0/s1
• InChIKey: SBHXUGUALHYFNO-MJEQTWJJSA-N
• XLogP: 2.31
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.32
LogP ≤ 5	2.31
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 benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70587817) is benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-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)CCO)[C@H]1C(=O)OCc1ccccc1.

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

The InChIKey is SBHXUGUALHYFNO-MJEQTWJJSA-N. The full InChI is InChI=1S/C17H20BrNO4S/c1-16(2)12(13(21)23-10-11-6-4-3-5-7-11)19-14(22)17(18,8-9-20)15(19)24-16/h3-7,12,15,20H,8-10H2,1-2H3/t12-,15+,17-/m0/s1.

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

benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70587817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).