(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid

C15H21NO5S — CID 136583161

IUPAC(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
SMILESCOc1c(C)cc(S(=O)(=O)N2[C@@H](C)CC[C@H]2C(=O)O)cc1C
InChIInChI=1S/C15H21NO5S/c1-9-7-12(8-10(2)14(9)21-4)22(19,20)16-11(3)5-6-13(16)15(17)18/h7-8,11,13H,5-6H2,1-4H3,(H,17,18)/t11-,13-/m0/s1
InChIKeyTYTMVUSVRAUKSM-AAEUAGOBSA-N
MW327.40 g/mol
LogP1.94
Rot. Bonds4

About (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid

(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 136583161) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
PubChem CID136583161
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
SMILESCOc1c(C)cc(S(=O)(=O)N2[C@@H](C)CC[C@H]2C(=O)O)cc1C
InChIInChI=1S/C15H21NO5S/c1-9-7-12(8-10(2)14(9)21-4)22(19,20)16-11(3)5-6-13(16)15(17)18/h7-8,11,13H,5-6H2,1-4H3,(H,17,18)/t11-,13-/m0/s1
InChIKeyTYTMVUSVRAUKSM-AAEUAGOBSA-N
XLogP1.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid (CID 136583161) is (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid is COc1c(C)cc(S(=O)(=O)N2[C@@H](C)CC[C@H]2C(=O)O)cc1C.
What is the InChIKey of (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is TYTMVUSVRAUKSM-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9-7-12(8-10(2)14(9)21-4)22(19,20)16-11(3)5-6-13(16)15(17)18/h7-8,11,13H,5-6H2,1-4H3,(H,17,18)/t11-,13-/m0/s1.
What are the key properties of (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid?
(2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 136583161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).