[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone

C16H15NO — CID 12739484

IUPAC[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
SMILESC[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C16H15NO/c1-12-15(13-8-4-2-5-9-13)17(12)16(18)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15-,17?/m0/s1
InChIKeyWPJDAFJBLSBPNG-BOFKDWQUSA-N
MW237.30 g/mol
LogP3.27
Rot. Bonds2

About [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone

[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone (PubChem CID 12739484) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
PubChem CID12739484
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
SMILESC[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C16H15NO/c1-12-15(13-8-4-2-5-9-13)17(12)16(18)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15-,17?/m0/s1
InChIKeyWPJDAFJBLSBPNG-BOFKDWQUSA-N
XLogP3.27
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2,6-diphenylpiperidin-1-yl)-phenylmethanone
CID 133083666
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
(4S,5R)-3-benzoyl-2-methoxy-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 57054963
[(2R,3R)-1-benzoyl-3-phenylaziridin-2-yl]methyl benzoate
CID 24775220
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
1-benzoyl-4,5-diphenylpyrrolidine-3-carboxylic acid
CID 53440493
ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 70162812
(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 69035777
(2R,6R)-1-benzoyl-3-methyl-2,6-diphenyl-1,3-diazinan-4-one
CID 101008767
propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate
CID 15749604
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone (CID 12739484) is [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone is C[C@H]1[C@@H](c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone?
The InChIKey is WPJDAFJBLSBPNG-BOFKDWQUSA-N. The full InChI is InChI=1S/C16H15NO/c1-12-15(13-8-4-2-5-9-13)17(12)16(18)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15-,17?/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone?
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone has a molecular weight of 237.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone is sourced from PubChem (CID 12739484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).