2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H21NO4 — CID 102657419

IUPAC2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCC(C)(C)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-5-11(2,3)10(16)13-7-12(4,8-13)17-6-9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKeyHRESMSFUPXDHPZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds5

About 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657419) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657419
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCC(C)(C)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-5-11(2,3)10(16)13-7-12(4,8-13)17-6-9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKeyHRESMSFUPXDHPZ-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657419) is 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is CCC(C)(C)C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is HRESMSFUPXDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-11(2,3)10(16)13-7-12(4,8-13)17-6-9(14)15/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).