2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid

C13H17F3N2O3S — CID 167775878

IUPAC2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid
SMILESCC1(C)COC(CC(=O)O)CN1Cc1csc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O3S/c1-12(2)7-21-9(3-10(19)20)5-18(12)4-8-6-22-11(17-8)13(14,15)16/h6,9H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyHWZZNAMZKWUCCM-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.62
Rot. Bonds4

About 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid

2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid (PubChem CID 167775878) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid
PubChem CID167775878
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid
SMILESCC1(C)COC(CC(=O)O)CN1Cc1csc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O3S/c1-12(2)7-21-9(3-10(19)20)5-18(12)4-8-6-22-11(17-8)13(14,15)16/h6,9H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyHWZZNAMZKWUCCM-UHFFFAOYSA-N
XLogP2.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid (CID 167775878) is 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid is CC1(C)COC(CC(=O)O)CN1Cc1csc(C(F)(F)F)n1.
What is the InChIKey of 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid?
The InChIKey is HWZZNAMZKWUCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-12(2)7-21-9(3-10(19)20)5-18(12)4-8-6-22-11(17-8)13(14,15)16/h6,9H,3-5,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid?
2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid has a molecular weight of 338.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 167775878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).