1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

C16H23NO6S — CID 167787662

IUPAC1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C16H23NO6S/c1-11-8-13(9-12(2)14(11)23-4)24(20,21)17-7-5-6-16(17,10-22-3)15(18)19/h8-9H,5-7,10H2,1-4H3,(H,18,19)
InChIKeyJFTMCLZARHEHSR-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.57
Rot. Bonds6

About 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 167787662) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID167787662
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C16H23NO6S/c1-11-8-13(9-12(2)14(11)23-4)24(20,21)17-7-5-6-16(17,10-22-3)15(18)19/h8-9H,5-7,10H2,1-4H3,(H,18,19)
InChIKeyJFTMCLZARHEHSR-UHFFFAOYSA-N
XLogP1.57
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 167787662) is 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JFTMCLZARHEHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-11-8-13(9-12(2)14(11)23-4)24(20,21)17-7-5-6-16(17,10-22-3)15(18)19/h8-9H,5-7,10H2,1-4H3,(H,18,19).
What are the key properties of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167787662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).