ethyl 1-benzoyl-2-methylazetidine-2-carboxylate

C14H17NO3 — CID 46947965

IUPACethyl 1-benzoyl-2-methylazetidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCN1C(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-13(17)14(2)9-10-15(14)12(16)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyMYQVSKUOPUAIAO-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.85
Rot. Bonds3

About ethyl 1-benzoyl-2-methylazetidine-2-carboxylate

ethyl 1-benzoyl-2-methylazetidine-2-carboxylate (PubChem CID 46947965) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 1-benzoyl-2-methylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-2-methylazetidine-2-carboxylate
PubChem CID46947965
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 1-benzoyl-2-methylazetidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCN1C(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-13(17)14(2)9-10-15(14)12(16)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyMYQVSKUOPUAIAO-UHFFFAOYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-2-methylazetidine-2-carboxylate?
The IUPAC name of ethyl 1-benzoyl-2-methylazetidine-2-carboxylate (CID 46947965) is ethyl 1-benzoyl-2-methylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-2-methylazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-2-methylazetidine-2-carboxylate is CCOC(=O)C1(C)CCN1C(=O)c1ccccc1.
What is the InChIKey of ethyl 1-benzoyl-2-methylazetidine-2-carboxylate?
The InChIKey is MYQVSKUOPUAIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-13(17)14(2)9-10-15(14)12(16)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 1-benzoyl-2-methylazetidine-2-carboxylate?
ethyl 1-benzoyl-2-methylazetidine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-2-methylazetidine-2-carboxylate is sourced from PubChem (CID 46947965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).