[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate

C23H19NO3 — CID 24775220

IUPAC[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO3/c25-22(18-12-6-2-7-13-18)24-20(21(24)17-10-4-1-5-11-17)16-27-23(26)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21+,24?/m0/s1
InChIKeyMECKVFDFCIEKCY-LDJQHZOJSA-N
MW357.41 g/mol
LogP4.11
Rot. Bonds5

About [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate

[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate (PubChem CID 24775220) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
PubChem CID24775220
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO3/c25-22(18-12-6-2-7-13-18)24-20(21(24)17-10-4-1-5-11-17)16-27-23(26)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21+,24?/m0/s1
InChIKeyMECKVFDFCIEKCY-LDJQHZOJSA-N
XLogP4.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 70162812
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(4S,5S)-3-benzoyl-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-4-yl]methyl benzoate
CID 18651245
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
(3-oxocyclobutyl)methyl benzoate
CID 15531476

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate (CID 24775220) is [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate is O=C(OC[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate?
The InChIKey is MECKVFDFCIEKCY-LDJQHZOJSA-N. The full InChI is InChI=1S/C23H19NO3/c25-22(18-12-6-2-7-13-18)24-20(21(24)17-10-4-1-5-11-17)16-27-23(26)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21+,24?/m0/s1.
What are the key properties of [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate?
[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate has a molecular weight of 357.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate is sourced from PubChem (CID 24775220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).