diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate

C14H20N2O3 — CID 70622755

IUPACdiaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate
SMILESCC(C)OC(=O)C(C)(C)c1ccccc1.O=C1NN1
InChIInChI=1S/C13H18O2.CH2N2O/c1-10(2)15-12(14)13(3,4)11-8-6-5-7-9-11;4-1-2-3-1/h5-10H,1-4H3;(H2,2,3,4)
InChIKeyCNYJFBPYWWGNQV-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.13
Rot. Bonds3

About diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate

diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate (PubChem CID 70622755) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Namediaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate
PubChem CID70622755
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Namediaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate
SMILESCC(C)OC(=O)C(C)(C)c1ccccc1.O=C1NN1
InChIInChI=1S/C13H18O2.CH2N2O/c1-10(2)15-12(14)13(3,4)11-8-6-5-7-9-11;4-1-2-3-1/h5-10H,1-4H3;(H2,2,3,4)
InChIKeyCNYJFBPYWWGNQV-UHFFFAOYSA-N
XLogP2.13
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-methylbutan-2-yl] 2-methyl-2-phenylpropanoate
CID 118311634
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
propan-2-yl 2,2-dimethyl-3-trityloxypropanoate
CID 135147480
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954590
(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate
CID 126626056
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954401
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954502
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
sodium 2-methyl-2-phenylpropanoate
CID 141248267
(2-oxo-2-propan-2-yloxyethyl) 2-hydroxy-2-phenylpropanoate
CID 54462565
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919

Frequently Asked Questions

What is the IUPAC name of diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate?
The IUPAC name of diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate (CID 70622755) is diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate.
What is the SMILES notation for diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate?
The canonical SMILES for diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate is CC(C)OC(=O)C(C)(C)c1ccccc1.O=C1NN1.
What is the InChIKey of diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate?
The InChIKey is CNYJFBPYWWGNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.CH2N2O/c1-10(2)15-12(14)13(3,4)11-8-6-5-7-9-11;4-1-2-3-1/h5-10H,1-4H3;(H2,2,3,4).
What are the key properties of diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate?
diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate has a molecular weight of 264.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 70622755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).