tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate

C11H19NO3 — CID 89081924

IUPACtert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate
SMILESCC1(CC=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-11(4,8-12)5-6-13/h6H,5,7-8H2,1-4H3
InChIKeyHIRFBGVMHMLSSZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate

tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate (PubChem CID 89081924) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate
PubChem CID89081924
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate
SMILESCC1(CC=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-11(4,8-12)5-6-13/h6H,5,7-8H2,1-4H3
InChIKeyHIRFBGVMHMLSSZ-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate (CID 89081924) is tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate is CC1(CC=O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate?
The InChIKey is HIRFBGVMHMLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-11(4,8-12)5-6-13/h6H,5,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate?
tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-(2-oxoethyl)azetidine-1-carboxylate is sourced from PubChem (CID 89081924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).