(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C15H19NO4S — CID 122104769

IUPAC(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC=Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1
InChIInChI=1S/C15H19NO4S/c1-3-12-6-8-13(9-7-12)21(19,20)16-10-4-5-14(11(16)2)15(17)18/h3,6-9,11,14H,1,4-5,10H2,2H3,(H,17,18)/t11-,14-/m1/s1
InChIKeyWXTYKNJRXVDGES-BXUZGUMPSA-N
MW309.39 g/mol
LogP2.20
Rot. Bonds4

About (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104769) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104769
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC=Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1
InChIInChI=1S/C15H19NO4S/c1-3-12-6-8-13(9-7-12)21(19,20)16-10-4-5-14(11(16)2)15(17)18/h3,6-9,11,14H,1,4-5,10H2,2H3,(H,17,18)/t11-,14-/m1/s1
InChIKeyWXTYKNJRXVDGES-BXUZGUMPSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104769) is (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C=Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1.
What is the InChIKey of (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is WXTYKNJRXVDGES-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-12-6-8-13(9-7-12)21(19,20)16-10-4-5-14(11(16)2)15(17)18/h3,6-9,11,14H,1,4-5,10H2,2H3,(H,17,18)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).