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

C10H17NO3 — CID 102659302

IUPAC2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC/C=C/CN1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C10H17NO3/c1-3-4-5-11-7-10(2,8-11)14-6-9(12)13/h3-4H,5-8H2,1-2H3,(H,12,13)/b4-3+
InChIKeyTURJCUICVHHAJX-ONEGZZNKSA-N
MW199.25 g/mol
LogP0.74
Rot. Bonds5

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

2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659302) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659302
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC/C=C/CN1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C10H17NO3/c1-3-4-5-11-7-10(2,8-11)14-6-9(12)13/h3-4H,5-8H2,1-2H3,(H,12,13)/b4-3+
InChIKeyTURJCUICVHHAJX-ONEGZZNKSA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659302) is 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid is C/C=C/CN1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is TURJCUICVHHAJX-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-11-7-10(2,8-11)14-6-9(12)13/h3-4H,5-8H2,1-2H3,(H,12,13)/b4-3+.
What are the key properties of 2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(E)-but-2-enyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 199.25 g/mol, XLogP of 0.74, 5 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-enyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).