[(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

C31H32BrN2O4PS — CID 101049862

About [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

[(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (PubChem CID 101049862) has the molecular formula C31H32BrN2O4PS and a molecular weight of 639.55 g/mol. Its IUPAC name is [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
• PubChem CID: 101049862
• Molecular Formula: C31H32BrN2O4PS
• Molecular Weight: 639.55 g/mol
• Exact Mass: 638.10
• IUPAC Name: [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
• SMILES: CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1[C@@H](c4cccc(Br)c4)N1P(=O)(c1ccccc1)c1ccccc1)[C@H]3C2
• InChI: InChI=1S/C31H32BrN2O4PS/c1-30(2)22-16-17-31(30)20-40(37,38)34(26(31)19-22)29(35)28-27(21-10-9-11-23(32)18-21)33(28)39(36,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-15,18,22,26-28H,16-17,19-20H2,1-2H3/t22-,26-,27+,28+,31-,33?/m0/s1
• InChIKey: USNIOVWHMZITHH-ZAAZZPHJSA-N
• XLogP: 5.47
• TPSA: 74.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

The IUPAC name of [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (CID 101049862) is [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

What is the SMILES notation for [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

The canonical SMILES for [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1[C@@H](c4cccc(Br)c4)N1P(=O)(c1ccccc1)c1ccccc1)[C@H]3C2.

What is the InChIKey of [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

The InChIKey is USNIOVWHMZITHH-ZAAZZPHJSA-N. The full InChI is InChI=1S/C31H32BrN2O4PS/c1-30(2)22-16-17-31(30)20-40(37,38)34(26(31)19-22)29(35)28-27(21-10-9-11-23(32)18-21)33(28)39(36,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-15,18,22,26-28H,16-17,19-20H2,1-2H3/t22-,26-,27+,28+,31-,33?/m0/s1.

What are the key properties of [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

[(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone has a molecular weight of 639.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-(3-bromophenyl)-1-diphenylphosphorylaziridin-2-yl]-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is sourced from PubChem (CID 101049862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).