2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid

C15H16FNO4 — CID 102657456

IUPAC2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C15H16FNO4/c1-15(21-8-14(19)20)9-17(10-15)13(18)7-4-11-2-5-12(16)6-3-11/h2-7H,8-10H2,1H3,(H,19,20)/b7-4+
InChIKeyQVAZNUQXJCYAFO-QPJJXVBHSA-N
MW293.29 g/mol
LogP1.54
Rot. Bonds5

About 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657456) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657456
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C15H16FNO4/c1-15(21-8-14(19)20)9-17(10-15)13(18)7-4-11-2-5-12(16)6-3-11/h2-7H,8-10H2,1H3,(H,19,20)/b7-4+
InChIKeyQVAZNUQXJCYAFO-QPJJXVBHSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.54
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)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102657456) is 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)/C=C/c2ccc(F)cc2)C1.
What is the InChIKey of 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is QVAZNUQXJCYAFO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-15(21-8-14(19)20)9-17(10-15)13(18)7-4-11-2-5-12(16)6-3-11/h2-7H,8-10H2,1H3,(H,19,20)/b7-4+.
What are the key properties of 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 293.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).