(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid

C12H14F3NO4S2 — CID 122104755

IUPAC(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C12H14F3NO4S2/c1-7-8(11(17)18)3-2-6-16(7)22(19,20)10-5-4-9(21-10)12(13,14)15/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyPOHHRIOLUORIGO-HTQZYQBOSA-N
MW357.38 g/mol
LogP2.64
Rot. Bonds3

About (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104755) has the molecular formula C12H14F3NO4S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID122104755
Molecular FormulaC12H14F3NO4S2
Molecular Weight357.38 g/mol
Exact Mass357.03
IUPAC Name(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C12H14F3NO4S2/c1-7-8(11(17)18)3-2-6-16(7)22(19,20)10-5-4-9(21-10)12(13,14)15/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyPOHHRIOLUORIGO-HTQZYQBOSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105300
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105257
(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid (CID 122104755) is (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc(C(F)(F)F)s1.
What is the InChIKey of (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is POHHRIOLUORIGO-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14F3NO4S2/c1-7-8(11(17)18)3-2-6-16(7)22(19,20)10-5-4-9(21-10)12(13,14)15/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 2.64, 3 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-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).