1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C14H19NO5S — CID 43351312

IUPAC1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO5S/c1-9-7-11(20-3)8-10(2)13(9)21(18,19)15-6-4-5-12(15)14(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyYVQVORBEICSPKH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.55
Rot. Bonds4

About 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 43351312) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID43351312
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO5S/c1-9-7-11(20-3)8-10(2)13(9)21(18,19)15-6-4-5-12(15)14(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyYVQVORBEICSPKH-UHFFFAOYSA-N
XLogP1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 43351312) is 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid is COc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)O)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is YVQVORBEICSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-7-11(20-3)8-10(2)13(9)21(18,19)15-6-4-5-12(15)14(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43351312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).