ethyl 1-benzoylaziridine-2-carboxylate

C12H13NO3 — CID 121014721

IUPACethyl 1-benzoylaziridine-2-carboxylate
SMILESCCOC(=O)C1CN1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-8-13(10)11(14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyIBABTRQARSZNKF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.07
Rot. Bonds3

About ethyl 1-benzoylaziridine-2-carboxylate

ethyl 1-benzoylaziridine-2-carboxylate (PubChem CID 121014721) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 1-benzoylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoylaziridine-2-carboxylate
PubChem CID121014721
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 1-benzoylaziridine-2-carboxylate
SMILESCCOC(=O)C1CN1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-8-13(10)11(14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyIBABTRQARSZNKF-UHFFFAOYSA-N
XLogP1.07
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.07
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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Related Compounds

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ethyl 4-benzoylpiperazine-2-carboxylate
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ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
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methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
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ethyl 4-oxo-1-phenyl-2,3-dihydropyridine-2-carboxylate
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ethyl 4-benzoylpiperazine-1-carboxylate
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CID 15568394

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzoylaziridine-2-carboxylate (CID 121014721) is ethyl 1-benzoylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzoylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzoylaziridine-2-carboxylate is CCOC(=O)C1CN1C(=O)c1ccccc1.
What is the InChIKey of ethyl 1-benzoylaziridine-2-carboxylate?
The InChIKey is IBABTRQARSZNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)10-8-13(10)11(14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 1-benzoylaziridine-2-carboxylate?
ethyl 1-benzoylaziridine-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoylaziridine-2-carboxylate is sourced from PubChem (CID 121014721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).