3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid

C12H23NO2S — CID 103090449

IUPAC3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCCCSC)C1
InChIInChI=1S/C12H23NO2S/c1-3-12(11(14)15)6-8-13(10-12)7-4-5-9-16-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyFDAZLHXIXFEFOD-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.32
Rot. Bonds7

About 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid (PubChem CID 103090449) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
PubChem CID103090449
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCCCSC)C1
InChIInChI=1S/C12H23NO2S/c1-3-12(11(14)15)6-8-13(10-12)7-4-5-9-16-2/h3-10H2,1-2H3,(H,14,15)
InChIKeyFDAZLHXIXFEFOD-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid
CID 65066458
1-(2-ethoxyethyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148735
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071
1-(2-cyanoethyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148826
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 97120831
3-ethyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 55222175
3-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 63148391
3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid
CID 65063747
3-ethyl-1-[(1-hydroxycyclohexyl)methyl]pyrrolidine-3-carboxylic acid
CID 65213623
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid (CID 103090449) is 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(CCCCSC)C1.
What is the InChIKey of 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FDAZLHXIXFEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-12(11(14)15)6-8-13(10-12)7-4-5-9-16-2/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103090449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).