(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C17H17FN2O3S — CID 124696319

IUPAC(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C17H17FN2O3S/c1-10-13(15(21)20-8-7-17(2,9-20)16(22)23)24-14(19-10)11-3-5-12(18)6-4-11/h3-6H,7-9H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyKZAPFJFXANEOAH-KRWDZBQOSA-N
MW348.40 g/mol
LogP3.19
Rot. Bonds3

About (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124696319) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124696319
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C17H17FN2O3S/c1-10-13(15(21)20-8-7-17(2,9-20)16(22)23)24-14(19-10)11-3-5-12(18)6-4-11/h3-6H,7-9H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyKZAPFJFXANEOAH-KRWDZBQOSA-N
XLogP3.19
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695453
1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166142
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
4-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 119250782
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 96564131
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964
1-[5-(4-fluorophenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257310
(4-cyclopentylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338746
(3R)-1-[5-(4-fluorophenyl)-1-methylpyrrole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148849
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120658164
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119519108

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124696319) is (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KZAPFJFXANEOAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-10-13(15(21)20-8-7-17(2,9-20)16(22)23)24-14(19-10)11-3-5-12(18)6-4-11/h3-6H,7-9H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124696319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).