(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H13F3N2O4S — CID 120950714

IUPAC(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C12H13F3N2O4S/c1-21-4-9-16-8(5-22-9)10(18)17-2-6(11(19)20)7(3-17)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)/t6-,7-/m1/s1
InChIKeyZYRHSBBNFQRMLW-RNFRBKRXSA-N
MW338.31 g/mol
LogP1.62
Rot. Bonds4

About (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950714) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950714
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C12H13F3N2O4S/c1-21-4-9-16-8(5-22-9)10(18)17-2-6(11(19)20)7(3-17)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)/t6-,7-/m1/s1
InChIKeyZYRHSBBNFQRMLW-RNFRBKRXSA-N
XLogP1.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 72914753
4-(4,4-Difluoro-2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 121303150
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
CID 121303228
(S)-Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)thiazole-2-carboxylate
CID 121307731
Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 132077560
ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 142798779
1-(1,3-Thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710328
1-(2-Methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65199250
1-[2-(Aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66379848
Ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 107482272
Ethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 107482294
3-Fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731723

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950714) is (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCc1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1.
What is the InChIKey of (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZYRHSBBNFQRMLW-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c1-21-4-9-16-8(5-22-9)10(18)17-2-6(11(19)20)7(3-17)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).