2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C26H27N2O2P — CID 102209401

IUPAC2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@]1(c2ccccc2)N(P(=O)(c2ccccc2)c2ccccc2)[C@]1(C)C1=NC(C)(C)CO1
InChIInChI=1S/C26H27N2O2P/c1-25(2)19-30-24(27-25)26(3)23(20-13-7-4-8-14-20)28(26)31(29,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-,26+,28?/m1/s1/i23D
InChIKeyBOBHFSRZCOAEHY-JSODRSSSSA-N
MW431.49 g/mol
LogP4.94
Rot. Bonds5

About 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 102209401) has the molecular formula C26H27N2O2P and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID102209401
Molecular FormulaC26H27N2O2P
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@]1(c2ccccc2)N(P(=O)(c2ccccc2)c2ccccc2)[C@]1(C)C1=NC(C)(C)CO1
InChIInChI=1S/C26H27N2O2P/c1-25(2)19-30-24(27-25)26(3)23(20-13-7-4-8-14-20)28(26)31(29,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-,26+,28?/m1/s1/i23D
InChIKeyBOBHFSRZCOAEHY-JSODRSSSSA-N
XLogP4.94
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-[(2S)-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 17747928
tributyl-[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]stannane
CID 17747990
2-(1-Tritylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
CID 91407611
2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380253
4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 102380255
2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380256
2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380258
4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 102380259
3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
CID 134998508
2-[(2R,3R)-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 12180698
2-[(2R,3S)-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 12180704
2-[(2R,3S)-1,2-dimethyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 12180705

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 102209401) is 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is [2H][C@]1(c2ccccc2)N(P(=O)(c2ccccc2)c2ccccc2)[C@]1(C)C1=NC(C)(C)CO1.
What is the InChIKey of 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is BOBHFSRZCOAEHY-JSODRSSSSA-N. The full InChI is InChI=1S/C26H27N2O2P/c1-25(2)19-30-24(27-25)26(3)23(20-13-7-4-8-14-20)28(26)31(29,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-,26+,28?/m1/s1/i23D.
What are the key properties of 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 431.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 102209401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).