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

C15H21NO4S — CID 65063045

IUPAC4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)c2ccc(S(C)(=O)=O)cc2)CC1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-10-8-16(9-14(10)15(17)18)11(2)12-4-6-13(7-5-12)21(3,19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyQXENWXNIEXPKFQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.80
Rot. Bonds4

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

4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65063045) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65063045
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)c2ccc(S(C)(=O)=O)cc2)CC1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-10-8-16(9-14(10)15(17)18)11(2)12-4-6-13(7-5-12)21(3,19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyQXENWXNIEXPKFQ-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65063045) is 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid is CC1CN(C(C)c2ccc(S(C)(=O)=O)cc2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QXENWXNIEXPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-8-16(9-14(10)15(17)18)11(2)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 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).