1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid

C10H19NO4S — CID 63856591

IUPAC1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-8(2)4-6-16(14,15)11-5-3-9(7-11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyNQCOAOGHRPYIOJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.77
Rot. Bonds5

About 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid

1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63856591) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63856591
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-8(2)4-6-16(14,15)11-5-3-9(7-11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyNQCOAOGHRPYIOJ-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.77
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-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63856591) is 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid is CC(C)CCS(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NQCOAOGHRPYIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(2)4-6-16(14,15)11-5-3-9(7-11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63856591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).