2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid

C9H13NO4 — CID 102657496

IUPAC2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid
SMILESC=CC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-3-7(11)10-5-9(2,6-10)14-4-8(12)13/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeyRJNNVXYYMIGUMY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.13
Rot. Bonds4

About 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid

2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid (PubChem CID 102657496) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid
PubChem CID102657496
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid
SMILESC=CC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-3-7(11)10-5-9(2,6-10)14-4-8(12)13/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeyRJNNVXYYMIGUMY-UHFFFAOYSA-N
XLogP-0.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid?
The IUPAC name of 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid (CID 102657496) is 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid?
The canonical SMILES for 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid is C=CC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid?
The InChIKey is RJNNVXYYMIGUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-7(11)10-5-9(2,6-10)14-4-8(12)13/h3H,1,4-6H2,2H3,(H,12,13).
What are the key properties of 2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid?
2-(3-methyl-1-prop-2-enoylazetidin-3-yl)oxyacetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.13, 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-prop-2-enoylazetidin-3-yl)oxyacetic acid is sourced from PubChem (CID 102657496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).