(2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid

C17H25NO7S2 — CID 124846166

IUPAC(2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
SMILESCOCCS(=O)(=O)Cc1cccc(S(=O)(=O)N2[C@H](C(=O)O)CCC2(C)C)c1
InChIInChI=1S/C17H25NO7S2/c1-17(2)8-7-15(16(19)20)18(17)27(23,24)14-6-4-5-13(11-14)12-26(21,22)10-9-25-3/h4-6,11,15H,7-10,12H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyIGXQRPLBGKUGKG-HNNXBMFYSA-N
MW419.52 g/mol
LogP1.26
Rot. Bonds8

About (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid

(2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 124846166) has the molecular formula C17H25NO7S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
PubChem CID124846166
Molecular FormulaC17H25NO7S2
Molecular Weight419.52 g/mol
Exact Mass419.11
IUPAC Name(2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
SMILESCOCCS(=O)(=O)Cc1cccc(S(=O)(=O)N2[C@H](C(=O)O)CCC2(C)C)c1
InChIInChI=1S/C17H25NO7S2/c1-17(2)8-7-15(16(19)20)18(17)27(23,24)14-6-4-5-13(11-14)12-26(21,22)10-9-25-3/h4-6,11,15H,7-10,12H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyIGXQRPLBGKUGKG-HNNXBMFYSA-N
XLogP1.26
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid (CID 124846166) is (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid is COCCS(=O)(=O)Cc1cccc(S(=O)(=O)N2[C@H](C(=O)O)CCC2(C)C)c1.
What is the InChIKey of (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is IGXQRPLBGKUGKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO7S2/c1-17(2)8-7-15(16(19)20)18(17)27(23,24)14-6-4-5-13(11-14)12-26(21,22)10-9-25-3/h4-6,11,15H,7-10,12H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
(2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2-methoxyethylsulfonylmethyl)phenyl]sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124846166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).