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

C31H33N2O4PS — CID 101049840

IUPAC[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1[C@@H](c4ccccc4)N1P(=O)(c1ccccc1)c1ccccc1)[C@H]3C2
InChIInChI=1S/C31H33N2O4PS/c1-30(2)23-18-19-31(30)21-39(36,37)33(26(31)20-23)29(34)28-27(22-12-6-3-7-13-22)32(28)38(35,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,23,26-28H,18-21H2,1-2H3/t23-,26-,27+,28+,31-,32?/m0/s1
InChIKeyGNJSDZAYKAHQLS-VDRDUWCHSA-N
MW560.66 g/mol
LogP4.71
Rot. Bonds5

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

[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone (PubChem CID 101049840) has the molecular formula C31H33N2O4PS and a molecular weight of 560.66 g/mol. Its IUPAC name is [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone.

Molecular Properties

Compound Name[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone
PubChem CID101049840
Molecular FormulaC31H33N2O4PS
Molecular Weight560.66 g/mol
Exact Mass560.19
IUPAC Name[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1[C@@H](c4ccccc4)N1P(=O)(c1ccccc1)c1ccccc1)[C@H]3C2
InChIInChI=1S/C31H33N2O4PS/c1-30(2)23-18-19-31(30)21-39(36,37)33(26(31)20-23)29(34)28-27(22-12-6-3-7-13-22)32(28)38(35,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,23,26-28H,18-21H2,1-2H3/t23-,26-,27+,28+,31-,32?/m0/s1
InChIKeyGNJSDZAYKAHQLS-VDRDUWCHSA-N
XLogP4.71
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone?
The IUPAC name of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone (CID 101049840) is [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone.
What is the SMILES notation for [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone?
The canonical SMILES for [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1[C@@H](c4ccccc4)N1P(=O)(c1ccccc1)c1ccccc1)[C@H]3C2.
What is the InChIKey of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone?
The InChIKey is GNJSDZAYKAHQLS-VDRDUWCHSA-N. The full InChI is InChI=1S/C31H33N2O4PS/c1-30(2)23-18-19-31(30)21-39(36,37)33(26(31)20-23)29(34)28-27(22-12-6-3-7-13-22)32(28)38(35,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,23,26-28H,18-21H2,1-2H3/t23-,26-,27+,28+,31-,32?/m0/s1.
What are the key properties of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone?
[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone has a molecular weight of 560.66 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2R,3R)-1-diphenylphosphoryl-3-phenylaziridin-2-yl]methanone is sourced from PubChem (CID 101049840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).