methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate

C12H15NO4 — CID 101388318

IUPACmethyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)N1OC1c1ccc(OC)cc1
InChIInChI=1S/C12H15NO4/c1-8(12(14)16-3)13-11(17-13)9-4-6-10(15-2)7-5-9/h4-8,11H,1-3H3/t8-,11?,13?/m0/s1
InChIKeyBPDFMUSTQABWAC-KTBWXWJFSA-N
MW237.25 g/mol
LogP1.50
Rot. Bonds4

About methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate

methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate (PubChem CID 101388318) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate
PubChem CID101388318
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)N1OC1c1ccc(OC)cc1
InChIInChI=1S/C12H15NO4/c1-8(12(14)16-3)13-11(17-13)9-4-6-10(15-2)7-5-9/h4-8,11H,1-3H3/t8-,11?,13?/m0/s1
InChIKeyBPDFMUSTQABWAC-KTBWXWJFSA-N
XLogP1.50
TPSA51.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]-2-phenylacetamide
CID 11087311
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate
CID 14724754
dimethyl 4-(4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758715
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
CID 88961149
CID 88961149
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11276678
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate (CID 101388318) is methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate is COC(=O)[C@H](C)N1OC1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate?
The InChIKey is BPDFMUSTQABWAC-KTBWXWJFSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(12(14)16-3)13-11(17-13)9-4-6-10(15-2)7-5-9/h4-8,11H,1-3H3/t8-,11?,13?/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate?
methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate has a molecular weight of 237.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate is sourced from PubChem (CID 101388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).