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

C18H19FN2O3S — CID 124695453

IUPAC(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C18H19FN2O3S/c1-11-15(16(22)21-8-7-18(2,10-21)17(23)24)25-14(20-11)9-12-3-5-13(19)6-4-12/h3-6H,7-10H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyUUFBKOYTBFNJLJ-GOSISDBHSA-N
MW362.43 g/mol
LogP3.12
Rot. Bonds4

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

(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695453) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695453
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C18H19FN2O3S/c1-11-15(16(22)21-8-7-18(2,10-21)17(23)24)25-14(20-11)9-12-3-5-13(19)6-4-12/h3-6H,7-10H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyUUFBKOYTBFNJLJ-GOSISDBHSA-N
XLogP3.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 55651094
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283
1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166142
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
[4-(ethylaminomethyl)piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119644418
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119631136

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695453) is (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CC[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UUFBKOYTBFNJLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-11-15(16(22)21-8-7-18(2,10-21)17(23)24)25-14(20-11)9-12-3-5-13(19)6-4-12/h3-6H,7-10H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).