ethyl 1-benzylaziridine-2-carboxylate

C12H15NO2 — CID 11615394

IUPACethyl 1-benzylaziridine-2-carboxylate
SMILESCCOC(=O)C1CN1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11-9-13(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyKTFLKESPVAEOIJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.43
Rot. Bonds4

About ethyl 1-benzylaziridine-2-carboxylate

ethyl 1-benzylaziridine-2-carboxylate (PubChem CID 11615394) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 1-benzylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzylaziridine-2-carboxylate
PubChem CID11615394
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 1-benzylaziridine-2-carboxylate
SMILESCCOC(=O)C1CN1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11-9-13(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyKTFLKESPVAEOIJ-UHFFFAOYSA-N
XLogP1.43
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 1-benzylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzylaziridine-2-carboxylate (CID 11615394) is ethyl 1-benzylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzylaziridine-2-carboxylate is CCOC(=O)C1CN1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzylaziridine-2-carboxylate?
The InChIKey is KTFLKESPVAEOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-15-12(14)11-9-13(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 1-benzylaziridine-2-carboxylate?
ethyl 1-benzylaziridine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzylaziridine-2-carboxylate is sourced from PubChem (CID 11615394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).