2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid

C11H17NO4 — CID 102657282

IUPAC2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid
SMILESC=CCCC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-3-4-5-9(13)12-7-11(2,8-12)16-6-10(14)15/h3H,1,4-8H2,2H3,(H,14,15)
InChIKeyBEPSKAFMKRBATI-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.65
Rot. Bonds6

About 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid

2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid (PubChem CID 102657282) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid
PubChem CID102657282
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid
SMILESC=CCCC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-3-4-5-9(13)12-7-11(2,8-12)16-6-10(14)15/h3H,1,4-8H2,2H3,(H,14,15)
InChIKeyBEPSKAFMKRBATI-UHFFFAOYSA-N
XLogP0.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid?
The IUPAC name of 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid (CID 102657282) is 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid?
The canonical SMILES for 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid is C=CCCC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid?
The InChIKey is BEPSKAFMKRBATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-4-5-9(13)12-7-11(2,8-12)16-6-10(14)15/h3H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid?
2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid has a molecular weight of 227.26 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-pent-4-enoylazetidin-3-yl)oxyacetic acid is sourced from PubChem (CID 102657282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).