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

C16H23NO2S — CID 65063989

IUPAC3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2ccc(SC)cc2)C1
InChIInChI=1S/C16H23NO2S/c1-4-16(15(18)19)9-10-17(11-16)12(2)13-5-7-14(20-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyKQUSMFOGGCZXHX-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.66
Rot. Bonds5

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

3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65063989) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65063989
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2ccc(SC)cc2)C1
InChIInChI=1S/C16H23NO2S/c1-4-16(15(18)19)9-10-17(11-16)12(2)13-5-7-14(20-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyKQUSMFOGGCZXHX-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65063989) is 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(C)c2ccc(SC)cc2)C1.
What is the InChIKey of 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KQUSMFOGGCZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-16(15(18)19)9-10-17(11-16)12(2)13-5-7-14(20-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).