1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid

C13H25NO2S — CID 103090450

IUPAC1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCCSC)C1
InChIInChI=1S/C13H25NO2S/c1-3-6-13(12(15)16)7-9-14(11-13)8-4-5-10-17-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyUYMJNORXHJOYKE-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.71
Rot. Bonds8

About 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid

1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 103090450) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID103090450
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCCSC)C1
InChIInChI=1S/C13H25NO2S/c1-3-6-13(12(15)16)7-9-14(11-13)8-4-5-10-17-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyUYMJNORXHJOYKE-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.71
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

3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
CID 103090449
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515
4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid
CID 65066458
1-[4-(methylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63889960
1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
CID 107007842
1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148499
1-[3-(2-methoxyethoxy)propyl]-3-propylpyrrolidine-3-carboxylic acid
CID 103410884
1-(5-cyano-5-methylhexyl)-3-propylpyrrolidine-3-carboxylic acid
CID 106713211
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
CID 65097732
1-(2-chloroprop-2-enyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148411

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid (CID 103090450) is 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CCCCSC)C1.
What is the InChIKey of 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is UYMJNORXHJOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-3-6-13(12(15)16)7-9-14(11-13)8-4-5-10-17-2/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 259.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103090450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).