3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid

C15H15F2NO3 — CID 119258382

IUPAC3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(C/C=C/c1ccc(F)cc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H15F2NO3/c16-12-6-4-11(5-7-12)2-1-3-13(19)18-9-8-15(17,10-18)14(20)21/h1-2,4-7H,3,8-10H2,(H,20,21)/b2-1+
InChIKeyVHPKBBFIKPCDPV-OWOJBTEDSA-N
MW295.29 g/mol
LogP2.25
Rot. Bonds4

About 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258382) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258382
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(C/C=C/c1ccc(F)cc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H15F2NO3/c16-12-6-4-11(5-7-12)2-1-3-13(19)18-9-8-15(17,10-18)14(20)21/h1-2,4-7H,3,8-10H2,(H,20,21)/b2-1+
InChIKeyVHPKBBFIKPCDPV-OWOJBTEDSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-fluorophenyl)but-3-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 154750479
3-fluoro-1-[2-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119259477
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 119173682
3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258744
3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120529785
3-fluoro-1-[3-(2-methoxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258794
3-fluoro-1-(2-indol-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 119259090
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid (CID 119258382) is 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid is O=C(C/C=C/c1ccc(F)cc1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VHPKBBFIKPCDPV-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-12-6-4-11(5-7-12)2-1-3-13(19)18-9-8-15(17,10-18)14(20)21/h1-2,4-7H,3,8-10H2,(H,20,21)/b2-1+.
What are the key properties of 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).