ethyl 3-methyl-1-phenylazetidine-3-carboxylate

C13H17NO2 — CID 134994378

IUPACethyl 3-methyl-1-phenylazetidine-3-carboxylate
SMILESCCOC(=O)C1(C)CN(c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-3-16-12(15)13(2)9-14(10-13)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyJEJUMSTYDBDFEX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.08
Rot. Bonds3

About ethyl 3-methyl-1-phenylazetidine-3-carboxylate

ethyl 3-methyl-1-phenylazetidine-3-carboxylate (PubChem CID 134994378) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 3-methyl-1-phenylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-phenylazetidine-3-carboxylate
PubChem CID134994378
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 3-methyl-1-phenylazetidine-3-carboxylate
SMILESCCOC(=O)C1(C)CN(c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-3-16-12(15)13(2)9-14(10-13)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyJEJUMSTYDBDFEX-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-(4-phenylpiperazin-1-yl)acetate
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ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
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ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-phenylazetidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-phenylazetidine-3-carboxylate (CID 134994378) is ethyl 3-methyl-1-phenylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-phenylazetidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-phenylazetidine-3-carboxylate is CCOC(=O)C1(C)CN(c2ccccc2)C1.
What is the InChIKey of ethyl 3-methyl-1-phenylazetidine-3-carboxylate?
The InChIKey is JEJUMSTYDBDFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-12(15)13(2)9-14(10-13)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-phenylazetidine-3-carboxylate?
ethyl 3-methyl-1-phenylazetidine-3-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-phenylazetidine-3-carboxylate is sourced from PubChem (CID 134994378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).