2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C13H22N2O5 — CID 103339877

IUPAC2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC=CCN(CCOC)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-4-5-14(6-7-19-3)12(18)15-9-13(2,10-15)20-8-11(16)17/h4H,1,5-10H2,2-3H3,(H,16,17)
InChIKeyPTKUOAQLQAHEIH-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.42
Rot. Bonds8

About 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 103339877) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID103339877
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC=CCN(CCOC)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-4-5-14(6-7-19-3)12(18)15-9-13(2,10-15)20-8-11(16)17/h4H,1,5-10H2,2-3H3,(H,16,17)
InChIKeyPTKUOAQLQAHEIH-UHFFFAOYSA-N
XLogP0.42
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 103339877) is 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is C=CCN(CCOC)C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is PTKUOAQLQAHEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-4-5-14(6-7-19-3)12(18)15-9-13(2,10-15)20-8-11(16)17/h4H,1,5-10H2,2-3H3,(H,16,17).
What are the key properties of 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 286.33 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 103339877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).