1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid

C17H25NO6S — CID 136541755

IUPAC1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O)C2C(C)C)cc1OC
InChIInChI=1S/C17H25NO6S/c1-10(2)16-12(17(19)20)6-7-18(16)25(21,22)15-9-14(24-5)13(23-4)8-11(15)3/h8-10,12,16H,6-7H2,1-5H3,(H,19,20)
InChIKeyNJKMCTCDQHAMFH-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.13
Rot. Bonds6

About 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid

1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 136541755) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID136541755
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O)C2C(C)C)cc1OC
InChIInChI=1S/C17H25NO6S/c1-10(2)16-12(17(19)20)6-7-18(16)25(21,22)15-9-14(24-5)13(23-4)8-11(15)3/h8-10,12,16H,6-7H2,1-5H3,(H,19,20)
InChIKeyNJKMCTCDQHAMFH-UHFFFAOYSA-N
XLogP2.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid (CID 136541755) is 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid is COc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O)C2C(C)C)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NJKMCTCDQHAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-10(2)16-12(17(19)20)6-7-18(16)25(21,22)15-9-14(24-5)13(23-4)8-11(15)3/h8-10,12,16H,6-7H2,1-5H3,(H,19,20).
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136541755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).