(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C₂₇H₂₅N₃O₂S — CID 154086742

About (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 154086742) has the molecular formula C₂₇H₂₅N₃O₂S and a molecular weight of 455.58 g/mol. Its IUPAC name is (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 154086742
• Molecular Formula: C₂₇H₂₅N₃O₂S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.17
• IUPAC Name: (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: CC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1N=C=O
• InChI: InChI=1S/C27H25N3O2S/c1-26(2)25(28-18-31)30-23(32)22(24(30)33-26)29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22,24-25,29H,1-2H3/t22?,24-,25?/m1/s1
• InChIKey: SIEJZAUOMNTCBJ-KWKWTDQQSA-N
• XLogP: 4.29
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 154086742) is (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1N=C=O.

What is the InChIKey of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is SIEJZAUOMNTCBJ-KWKWTDQQSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-26(2)25(28-18-31)30-23(32)22(24(30)33-26)29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22,24-25,29H,1-2H3/t22?,24-,25?/m1/s1.

What are the key properties of (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

(5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 455.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-isocyanato-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 154086742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154086742 — identifiers, structure, computed properties (public domain)

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