dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate

C14H12N2O6 — CID 87986717

IUPACdimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12N2O6/c1-21-13(19)9-10(14(20)22-2)15(9)16-11(17)7-5-3-4-6-8(7)12(16)18/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyXLVJVRIIBPDGBK-UWVGGRQHSA-N
MW304.26 g/mol
LogP-0.40
Rot. Bonds3

About dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate

dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate (PubChem CID 87986717) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate
PubChem CID87986717
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Namedimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12N2O6/c1-21-13(19)9-10(14(20)22-2)15(9)16-11(17)7-5-3-4-6-8(7)12(16)18/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyXLVJVRIIBPDGBK-UWVGGRQHSA-N
XLogP-0.40
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate (CID 87986717) is dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate?
The InChIKey is XLVJVRIIBPDGBK-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-21-13(19)9-10(14(20)22-2)15(9)16-11(17)7-5-3-4-6-8(7)12(16)18/h3-6,9-10H,1-2H3/t9-,10-/m0/s1.
What are the key properties of dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate?
dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate has a molecular weight of 304.26 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate is sourced from PubChem (CID 87986717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).