diethyl (2S,3S)-aziridine-2,3-dicarboxylate

C8H13NO4 — CID 10058275

IUPACdiethyl (2S,3S)-aziridine-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1N[C@@H]1C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9-5)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyZDCRASVHGJDHRS-WDSKDSINSA-N
MW187.19 g/mol
LogP-0.55
Rot. Bonds4

About diethyl (2S,3S)-aziridine-2,3-dicarboxylate

diethyl (2S,3S)-aziridine-2,3-dicarboxylate (PubChem CID 10058275) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is diethyl (2S,3S)-aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S)-aziridine-2,3-dicarboxylate
PubChem CID10058275
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namediethyl (2S,3S)-aziridine-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1N[C@@H]1C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9-5)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyZDCRASVHGJDHRS-WDSKDSINSA-N
XLogP-0.55
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-aziridine-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3S)-aziridine-2,3-dicarboxylate (CID 10058275) is diethyl (2S,3S)-aziridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S)-aziridine-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3S)-aziridine-2,3-dicarboxylate is CCOC(=O)[C@H]1N[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-aziridine-2,3-dicarboxylate?
The InChIKey is ZDCRASVHGJDHRS-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9-5)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of diethyl (2S,3S)-aziridine-2,3-dicarboxylate?
diethyl (2S,3S)-aziridine-2,3-dicarboxylate has a molecular weight of 187.19 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-aziridine-2,3-dicarboxylate is sourced from PubChem (CID 10058275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).