2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid

C15H21NO4S — CID 79376615

IUPAC2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H21NO4S/c1-10(16-9-8-14(11(16)2)15(17)18)12-4-6-13(7-5-12)21(3,19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyHDJYZMOVEZIZKE-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.95
Rot. Bonds4

About 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 79376615) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID79376615
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H21NO4S/c1-10(16-9-8-14(11(16)2)15(17)18)12-4-6-13(7-5-12)21(3,19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyHDJYZMOVEZIZKE-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 79376615) is 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1ccc(S(C)(=O)=O)cc1)N1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HDJYZMOVEZIZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(16-9-8-14(11(16)2)15(17)18)12-4-6-13(7-5-12)21(3,19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).