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

C17H17FN2O3S — CID 124695438

IUPAC(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C17H17FN2O3S/c1-10-15(16(21)20-8-2-3-13(20)17(22)23)24-14(19-10)9-11-4-6-12(18)7-5-11/h4-7,13H,2-3,8-9H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyJWYPAKWXZCSWGS-CYBMUJFWSA-N
MW348.40 g/mol
LogP2.87
Rot. Bonds4

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

(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 124695438) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID124695438
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C17H17FN2O3S/c1-10-15(16(21)20-8-2-3-13(20)17(22)23)24-14(19-10)9-11-4-6-12(18)7-5-11/h4-7,13H,2-3,8-9H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyJWYPAKWXZCSWGS-CYBMUJFWSA-N
XLogP2.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119631136
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371189
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202
(2S)-1-(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366168
(2R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 39309690
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283
1-[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356399
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 124695438) is (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JWYPAKWXZCSWGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-10-15(16(21)20-8-2-3-13(20)17(22)23)24-14(19-10)9-11-4-6-12(18)7-5-11/h4-7,13H,2-3,8-9H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124695438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).