1-butylsulfonylpyrrolidine-3-carboxylic acid

C9H17NO4S — CID 22322752

IUPAC1-butylsulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-2-3-6-15(13,14)10-5-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyZFEVQLXIIGEQJL-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds5

About 1-butylsulfonylpyrrolidine-3-carboxylic acid

1-butylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 22322752) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-butylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID22322752
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-butylsulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-2-3-6-15(13,14)10-5-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyZFEVQLXIIGEQJL-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
2-Methyl-1,1-dioxo-1,2-thiazolidine-5-carboxylic acid
CID 121582537
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-Ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710166
1-(3-Methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63858203
1-(2-Methylpropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64479995
1-(2,2-Dimethylpropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64479996
Methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058244

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butylsulfonylpyrrolidine-3-carboxylic acid (CID 22322752) is 1-butylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butylsulfonylpyrrolidine-3-carboxylic acid is CCCCS(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-butylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is ZFEVQLXIIGEQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-3-6-15(13,14)10-5-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-butylsulfonylpyrrolidine-3-carboxylic acid?
1-butylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).