1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid

C12H23NO2S — CID 106979017

IUPAC1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CCSCC
InChIInChI=1S/C12H23NO2S/c1-3-6-12(11(14)15)7-5-8-13(12)9-10-16-4-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyHYQUUWJVYRDBOE-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.46
Rot. Bonds7

About 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106979017) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106979017
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CCSCC
InChIInChI=1S/C12H23NO2S/c1-3-6-12(11(14)15)7-5-8-13(12)9-10-16-4-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyHYQUUWJVYRDBOE-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979055
1-(2-amino-2-oxoethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978992
1-(3-methylbut-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978657
1-[3-(cyclopropylamino)-3-oxopropyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978859
1-[3-(methylcarbamoylamino)-3-oxopropyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978985
1-[2-(oxolan-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978881
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978783
1-(2,3-dichloroprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978685
1-(3-chloro-2-methylprop-2-enyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106439339
2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106979017) is 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1CCSCC.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is HYQUUWJVYRDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-6-12(11(14)15)7-5-8-13(12)9-10-16-4-2/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106979017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).