2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid

C10H15NO4 — CID 102657363

IUPAC2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC/C=C/C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-3-4-8(12)11-6-10(2,7-11)15-5-9(13)14/h3-4H,5-7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyMDDVQYSWUKLXGJ-ONEGZZNKSA-N
MW213.23 g/mol
LogP0.26
Rot. Bonds4

About 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657363) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657363
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC/C=C/C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-3-4-8(12)11-6-10(2,7-11)15-5-9(13)14/h3-4H,5-7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyMDDVQYSWUKLXGJ-ONEGZZNKSA-N
XLogP0.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.26
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-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102657363) is 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid is C/C=C/C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is MDDVQYSWUKLXGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-8(12)11-6-10(2,7-11)15-5-9(13)14/h3-4H,5-7H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 213.23 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-but-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).