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

C11H21NO2S — CID 103090440

IUPAC4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCCN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C11H21NO2S/c1-9-7-12(5-3-4-6-15-2)8-10(9)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyTZHCLGWTCDSMSJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.78
Rot. Bonds6

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

4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid (PubChem CID 103090440) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
PubChem CID103090440
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCCN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C11H21NO2S/c1-9-7-12(5-3-4-6-15-2)8-10(9)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyTZHCLGWTCDSMSJ-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.78
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)azetidine-3-carboxylic acid
CID 103090466
1-[4-(dimethylamino)-4-oxobutyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55226118
1-(3-hydroxy-3-methylbutyl)-4-methylpyrrolidine-3-carboxylic acid
CID 79356228
(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120861
7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103090473
4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 106727543
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
1-(cyclobutylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65459238
1-(2-chloroprop-2-enyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720909
4-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 55226113
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114207962

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid (CID 103090440) is 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid is CSCCCCN1CC(C)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TZHCLGWTCDSMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9-7-12(5-3-4-6-15-2)8-10(9)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103090440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).