dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate

C13H15NO5 — CID 15349099

IUPACdimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C13H15NO5/c1-17-9-6-4-8(5-7-9)14-10(12(15)18-2)11(14)13(16)19-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1
InChIKeyMDNCBWWWVBAQLX-QWRGUYRKSA-N
MW265.26 g/mol
LogP0.60
Rot. Bonds4

About dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate

dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate (PubChem CID 15349099) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
PubChem CID15349099
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namedimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C13H15NO5/c1-17-9-6-4-8(5-7-9)14-10(12(15)18-2)11(14)13(16)19-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1
InChIKeyMDNCBWWWVBAQLX-QWRGUYRKSA-N
XLogP0.60
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate (CID 15349099) is dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
The InChIKey is MDNCBWWWVBAQLX-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15NO5/c1-17-9-6-4-8(5-7-9)14-10(12(15)18-2)11(14)13(16)19-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1.
What are the key properties of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate is sourced from PubChem (CID 15349099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).