2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid

C19H16F4N2O3 — CID 138680447

IUPAC2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid
SMILESO=C(CCc1cccnc1)C1CC(c2c(F)c(F)cc(F)c2F)CN1C(=O)O
InChIInChI=1S/C19H16F4N2O3/c20-12-7-13(21)18(23)16(17(12)22)11-6-14(25(9-11)19(27)28)15(26)4-3-10-2-1-5-24-8-10/h1-2,5,7-8,11,14H,3-4,6,9H2,(H,27,28)
InChIKeyBZNYNWQEAOMJNI-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.68
Rot. Bonds5

About 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid

2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 138680447) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID138680447
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid
SMILESO=C(CCc1cccnc1)C1CC(c2c(F)c(F)cc(F)c2F)CN1C(=O)O
InChIInChI=1S/C19H16F4N2O3/c20-12-7-13(21)18(23)16(17(12)22)11-6-14(25(9-11)19(27)28)15(26)4-3-10-2-1-5-24-8-10/h1-2,5,7-8,11,14H,3-4,6,9H2,(H,27,28)
InChIKeyBZNYNWQEAOMJNI-UHFFFAOYSA-N
XLogP3.68
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
CID 166148966
4-hydroxy-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 43356906
(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
CID 142603094
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
(2R,4S)-4-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 50975830
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
1-(oxolan-3-yl)-3-pyridin-3-ylpropan-1-one
CID 105099703
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
(2S,4S)-N-methyl-1-(3-phenylpropanoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198752
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid (CID 138680447) is 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid is O=C(CCc1cccnc1)C1CC(c2c(F)c(F)cc(F)c2F)CN1C(=O)O.
What is the InChIKey of 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BZNYNWQEAOMJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-12-7-13(21)18(23)16(17(12)22)11-6-14(25(9-11)19(27)28)15(26)4-3-10-2-1-5-24-8-10/h1-2,5,7-8,11,14H,3-4,6,9H2,(H,27,28).
What are the key properties of 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid?
2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 396.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138680447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).