(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

C17H15FN2O3 — CID 16668666

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccnc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c18-13-5-3-11(4-6-13)14-9-20(10-15(14)17(22)23)16(21)12-2-1-7-19-8-12/h1-8,14-15H,9-10H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyCXFDDQAEDZCZFU-CABCVRRESA-N
MW314.32 g/mol
LogP2.16
Rot. Bonds3

About (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668666) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID16668666
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccnc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c18-13-5-3-11(4-6-13)14-9-20(10-15(14)17(22)23)16(21)12-2-1-7-19-8-12/h1-8,14-15H,9-10H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyCXFDDQAEDZCZFU-CABCVRRESA-N
XLogP2.16
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
(3-methyl-4-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868752
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70784693
(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70724055
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
[(3S,4R)-1-(4-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93151591
phenyl-(3-pyridin-3-yl-4-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46846380
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 16668666) is (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cccnc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CXFDDQAEDZCZFU-CABCVRRESA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-13-5-3-11(4-6-13)14-9-20(10-15(14)17(22)23)16(21)12-2-1-7-19-8-12/h1-8,14-15H,9-10H2,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).