(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid

C12H14F3N3O4S — CID 141444252

IUPAC(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1nc(C(F)(F)F)sc1N1CCN(C(=O)O)[C@H](C)C1
InChIInChI=1S/C12H14F3N3O4S/c1-6-5-17(3-4-18(6)11(20)21)8-7(9(19)22-2)16-10(23-8)12(13,14)15/h6H,3-5H2,1-2H3,(H,20,21)/t6-/m1/s1
InChIKeyBJXYARFHNOJGTA-ZCFIWIBFSA-N
MW353.32 g/mol
LogP2.14
Rot. Bonds2

About (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid

(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 141444252) has the molecular formula C12H14F3N3O4S and a molecular weight of 353.32 g/mol. Its IUPAC name is (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid
PubChem CID141444252
Molecular FormulaC12H14F3N3O4S
Molecular Weight353.32 g/mol
Exact Mass353.07
IUPAC Name(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1nc(C(F)(F)F)sc1N1CCN(C(=O)O)[C@H](C)C1
InChIInChI=1S/C12H14F3N3O4S/c1-6-5-17(3-4-18(6)11(20)21)8-7(9(19)22-2)16-10(23-8)12(13,14)15/h6H,3-5H2,1-2H3,(H,20,21)/t6-/m1/s1
InChIKeyBJXYARFHNOJGTA-ZCFIWIBFSA-N
XLogP2.14
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid (CID 141444252) is (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid is COC(=O)c1nc(C(F)(F)F)sc1N1CCN(C(=O)O)[C@H](C)C1.
What is the InChIKey of (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is BJXYARFHNOJGTA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H14F3N3O4S/c1-6-5-17(3-4-18(6)11(20)21)8-7(9(19)22-2)16-10(23-8)12(13,14)15/h6H,3-5H2,1-2H3,(H,20,21)/t6-/m1/s1.
What are the key properties of (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
(2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 141444252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).