tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate

C9H15NO3 — CID 66700218

IUPACtert-butyl 2-methyl-4-oxoazetidine-1-carboxylate
SMILESCC1CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6-5-7(11)10(6)8(12)13-9(2,3)4/h6H,5H2,1-4H3
InChIKeyICHDQGPERUAGIU-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.54
Rot. Bonds

About tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate

tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate (PubChem CID 66700218) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxoazetidine-1-carboxylate
PubChem CID66700218
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 2-methyl-4-oxoazetidine-1-carboxylate
SMILESCC1CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6-5-7(11)10(6)8(12)13-9(2,3)4/h6H,5H2,1-4H3
InChIKeyICHDQGPERUAGIU-UHFFFAOYSA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate (CID 66700218) is tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate is CC1CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate?
The InChIKey is ICHDQGPERUAGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6-5-7(11)10(6)8(12)13-9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate?
tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 66700218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).