(2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C12H13F3N2O3S — CID 122116706

IUPAC(2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1csc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O3S/c1-6-7(10(19)20)3-2-4-17(6)9(18)8-5-21-11(16-8)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)/t6-,7-/m1/s1
InChIKeyIATMUSGSRLOVLE-RNFRBKRXSA-N
MW322.31 g/mol
LogP2.49
Rot. Bonds2

About (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122116706) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122116706
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name(2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1csc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O3S/c1-6-7(10(19)20)3-2-4-17(6)9(18)8-5-21-11(16-8)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)/t6-,7-/m1/s1
InChIKeyIATMUSGSRLOVLE-RNFRBKRXSA-N
XLogP2.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 121903115
(3S)-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 121903747
1-[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 121903927
2-[1-[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 121904123
4-Methyl-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 121904307
3-[2-Methylpropyl-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 121904460
(2S,3S)-3-methyl-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 121904766
2-[4-[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 121905860
3-Methyl-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 121905904
2-Methyl-3-[methyl-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 121907280
4-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 121907375
5-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 121907753

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122116706) is (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1csc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is IATMUSGSRLOVLE-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-6-7(10(19)20)3-2-4-17(6)9(18)8-5-21-11(16-8)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)/t6-,7-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).