1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid

C13H12FNO3 — CID 77034563

IUPAC1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2cccc(F)c2)C1
InChIInChI=1S/C13H12FNO3/c14-11-3-1-2-9(6-11)4-5-12(16)15-7-10(8-15)13(17)18/h1-6,10H,7-8H2,(H,17,18)
InChIKeyVPVLAZAPGAEICP-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.38
Rot. Bonds3

About 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid

1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid (PubChem CID 77034563) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
PubChem CID77034563
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2cccc(F)c2)C1
InChIInChI=1S/C13H12FNO3/c14-11-3-1-2-9(6-11)4-5-12(16)15-7-10(8-15)13(17)18/h1-6,10H,7-8H2,(H,17,18)
InChIKeyVPVLAZAPGAEICP-UHFFFAOYSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
(2R)-4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholine-2-carboxamide
CID 94371381
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid (CID 77034563) is 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)C=Cc2cccc(F)c2)C1.
What is the InChIKey of 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
The InChIKey is VPVLAZAPGAEICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-11-3-1-2-9(6-11)4-5-12(16)15-7-10(8-15)13(17)18/h1-6,10H,7-8H2,(H,17,18).
What are the key properties of 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid?
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 77034563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).