2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid

C11H17NO4 — CID 102657544

IUPAC2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid
SMILESCC(C)=CC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-8(2)4-9(13)12-6-11(3,7-12)16-5-10(14)15/h4H,5-7H2,1-3H3,(H,14,15)
InChIKeySIYSBJXBTKDCQY-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.65
Rot. Bonds4

About 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102657544) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102657544
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid
SMILESCC(C)=CC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-8(2)4-9(13)12-6-11(3,7-12)16-5-10(14)15/h4H,5-7H2,1-3H3,(H,14,15)
InChIKeySIYSBJXBTKDCQY-UHFFFAOYSA-N
XLogP0.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid (CID 102657544) is 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid is CC(C)=CC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is SIYSBJXBTKDCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(2)4-9(13)12-6-11(3,7-12)16-5-10(14)15/h4H,5-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 227.26 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(3-methylbut-2-enoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).