2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C16H15FN2O3S — CID 166317610

IUPAC2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CC2CCN(C(=O)c3cccc(F)c3)C2)n1
InChIInChI=1S/C16H15FN2O3S/c17-12-3-1-2-11(7-12)15(20)19-5-4-10(8-19)6-14-18-13(9-23-14)16(21)22/h1-3,7,9-10H,4-6,8H2,(H,21,22)
InChIKeyWKFPHJZZDVMZPQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.69
Rot. Bonds4

About 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166317610) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166317610
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CC2CCN(C(=O)c3cccc(F)c3)C2)n1
InChIInChI=1S/C16H15FN2O3S/c17-12-3-1-2-11(7-12)15(20)19-5-4-10(8-19)6-14-18-13(9-23-14)16(21)22/h1-3,7,9-10H,4-6,8H2,(H,21,22)
InChIKeyWKFPHJZZDVMZPQ-UHFFFAOYSA-N
XLogP2.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047
[2-[(3-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 110021460
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 125007681
6-[[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124996307
5-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 164643198
2-[[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244732
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 146146648

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 166317610) is 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CC2CCN(C(=O)c3cccc(F)c3)C2)n1.
What is the InChIKey of 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WKFPHJZZDVMZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c17-12-3-1-2-11(7-12)15(20)19-5-4-10(8-19)6-14-18-13(9-23-14)16(21)22/h1-3,7,9-10H,4-6,8H2,(H,21,22).
What are the key properties of 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166317610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).