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

C13H16F3N3O4S — CID 141444256

IUPAC(2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid
SMILESCC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OC)CCN1C(=O)O
InChIInChI=1S/C13H16F3N3O4S/c1-3-7-6-18(4-5-19(7)12(21)22)9-8(10(20)23-2)17-11(24-9)13(14,15)16/h7H,3-6H2,1-2H3,(H,21,22)/t7-/m1/s1
InChIKeyGKOHPZDAKSTBEL-SSDOTTSWSA-N
MW367.35 g/mol
LogP2.53
Rot. Bonds3

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

(2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid (PubChem CID 141444256) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid
PubChem CID141444256
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC Name(2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid
SMILESCC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OC)CCN1C(=O)O
InChIInChI=1S/C13H16F3N3O4S/c1-3-7-6-18(4-5-19(7)12(21)22)9-8(10(20)23-2)17-11(24-9)13(14,15)16/h7H,3-6H2,1-2H3,(H,21,22)/t7-/m1/s1
InChIKeyGKOHPZDAKSTBEL-SSDOTTSWSA-N
XLogP2.53
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid (CID 141444256) is (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid is CC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OC)CCN1C(=O)O.
What is the InChIKey of (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is GKOHPZDAKSTBEL-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16F3N3O4S/c1-3-7-6-18(4-5-19(7)12(21)22)9-8(10(20)23-2)17-11(24-9)13(14,15)16/h7H,3-6H2,1-2H3,(H,21,22)/t7-/m1/s1.
What are the key properties of (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid?
(2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 367.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141444256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).