(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid

C13H14F3NO4S — CID 122105323

IUPAC(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3NO4S/c1-7-8(13(18)19)3-2-4-17(7)22(20,21)12-6-10(15)9(14)5-11(12)16/h5-8H,2-4H2,1H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyIBZYJYHNDNGJIV-HTQZYQBOSA-N
MW337.32 g/mol
LogP1.98
Rot. Bonds3

About (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105323) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105323
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3NO4S/c1-7-8(13(18)19)3-2-4-17(7)22(20,21)12-6-10(15)9(14)5-11(12)16/h5-8H,2-4H2,1H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyIBZYJYHNDNGJIV-HTQZYQBOSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105323) is (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is IBZYJYHNDNGJIV-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-7-8(13(18)19)3-2-4-17(7)22(20,21)12-6-10(15)9(14)5-11(12)16/h5-8H,2-4H2,1H3,(H,18,19)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 1.98, 3 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-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).