1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

C13H13FN2O3 — CID 126786350

IUPAC1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2cncc(F)c2)C1
InChIInChI=1S/C13H13FN2O3/c14-11-5-9(6-15-7-11)1-2-12(17)16-4-3-10(8-16)13(18)19/h1-2,5-7,10H,3-4,8H2,(H,18,19)
InChIKeyRIFYHTUDJOJJLE-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.17
Rot. Bonds3

About 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 126786350) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID126786350
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2cncc(F)c2)C1
InChIInChI=1S/C13H13FN2O3/c14-11-5-9(6-15-7-11)1-2-12(17)16-4-3-10(8-16)13(18)19/h1-2,5-7,10H,3-4,8H2,(H,18,19)
InChIKeyRIFYHTUDJOJJLE-UHFFFAOYSA-N
XLogP1.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.17
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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Related Compounds

1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 126786350) is 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C=Cc2cncc(F)c2)C1.
What is the InChIKey of 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RIFYHTUDJOJJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-11-5-9(6-15-7-11)1-2-12(17)16-4-3-10(8-16)13(18)19/h1-2,5-7,10H,3-4,8H2,(H,18,19).
What are the key properties of 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126786350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).