Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate

C₃₅H₃₂N₂O₃S — CID 154326219

About Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate

Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate (PubChem CID 154326219) has the molecular formula C₃₅H₃₂N₂O₃S and a molecular weight of 560.72 g/mol. Its IUPAC name is benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate.

Molecular Properties

• Compound Name: Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
• PubChem CID: 154326219
• Molecular Formula: C₃₅H₃₂N₂O₃S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.21
• IUPAC Name: benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate
• SMILES: O=C(OCc1ccccc1)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC12CCC2
• InChI: InChI=1S/C35H32N2O3S/c38-31-29(32-37(31)30(34(41-32)22-13-23-34)33(39)40-24-25-14-5-1-6-15-25)36-35(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21,29-30,32,36H,13,22-24H2/t29?,30?,32-/m1/s1
• InChIKey: MWUGDPUIQVIQKQ-PUISUKFNSA-N
• XLogP: 5.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?

The IUPAC name of Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate (CID 154326219) is benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate.

What is the SMILES notation for Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?

The canonical SMILES for Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate is O=C(OCc1ccccc1)C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC12CCC2.

What is the InChIKey of Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?

The InChIKey is MWUGDPUIQVIQKQ-PUISUKFNSA-N. The full InChI is InChI=1S/C35H32N2O3S/c38-31-29(32-37(31)30(34(41-32)22-13-23-34)33(39)40-24-25-14-5-1-6-15-25)36-35(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21,29-30,32,36H,13,22-24H2/t29?,30?,32-/m1/s1.

What are the key properties of Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate?

Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (5R)-7-oxo-6-(tritylamino)spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclobutane]-2-carboxylate is sourced from PubChem (CID 154326219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154326219 — identifiers, structure, computed properties (public domain)

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