ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate

C11H19NO3 — CID 11310404

IUPACethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(C(C)C)C1(C)C
InChIInChI=1S/C11H19NO3/c1-6-15-10(14)8-9(13)12(7(2)3)11(8,4)5/h7-8H,6H2,1-5H3
InChIKeyATLHLMBOMWIORV-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.19
Rot. Bonds3

About ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate

ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate (PubChem CID 11310404) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
PubChem CID11310404
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(C(C)C)C1(C)C
InChIInChI=1S/C11H19NO3/c1-6-15-10(14)8-9(13)12(7(2)3)11(8,4)5/h7-8H,6H2,1-5H3
InChIKeyATLHLMBOMWIORV-UHFFFAOYSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate (CID 11310404) is ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate is CCOC(=O)C1C(=O)N(C(C)C)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate?
The InChIKey is ATLHLMBOMWIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-15-10(14)8-9(13)12(7(2)3)11(8,4)5/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate?
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate is sourced from PubChem (CID 11310404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).