(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C15H19NO4S — CID 166385554

IUPAC(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)=Cc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-11(2)10-12-6-3-4-8-14(12)21(19,20)16-9-5-7-13(16)15(17)18/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyNMNDYRRYECOYEM-ZDUSSCGKSA-N
MW309.39 g/mol
LogP2.35
Rot. Bonds4

About (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 166385554) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID166385554
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)=Cc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-11(2)10-12-6-3-4-8-14(12)21(19,20)16-9-5-7-13(16)15(17)18/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyNMNDYRRYECOYEM-ZDUSSCGKSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
(2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069629
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 120968936
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
1-(1H-indol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 167910792
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 123787937

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 166385554) is (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC(C)=Cc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is NMNDYRRYECOYEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11(2)10-12-6-3-4-8-14(12)21(19,20)16-9-5-7-13(16)15(17)18/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methylprop-1-enyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166385554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).