(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid

C15H18F3NO4S — CID 122105209

IUPAC(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO4S/c1-10-13(14(20)21)6-3-7-19(10)24(22,23)9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyXYNIYPOQFSAJRU-ZWNOBZJWSA-N
MW365.37 g/mol
LogP2.72
Rot. Bonds4

About (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid (PubChem CID 122105209) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
PubChem CID122105209
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO4S/c1-10-13(14(20)21)6-3-7-19(10)24(22,23)9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyXYNIYPOQFSAJRU-ZWNOBZJWSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122104938
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 100733233
(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122104755
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 55703453

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid (CID 122105209) is (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid?
The InChIKey is XYNIYPOQFSAJRU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-10-13(14(20)21)6-3-7-19(10)24(22,23)9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,20,21)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid has a molecular weight of 365.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122105209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).