1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid

C14H27NO4S — CID 106977421

IUPAC1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C14H27NO4S/c1-5-7-14(12(16)17)8-6-10-15(14)20(18,19)11-9-13(2,3)4/h5-11H2,1-4H3,(H,16,17)
InChIKeyPWJSOGBWNBRIIZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.47
Rot. Bonds6

About 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid

1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977421) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977421
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C14H27NO4S/c1-5-7-14(12(16)17)8-6-10-15(14)20(18,19)11-9-13(2,3)4/h5-11H2,1-4H3,(H,16,17)
InChIKeyPWJSOGBWNBRIIZ-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977482
1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977462
1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977418
1-(2-ethoxy-2-oxoethyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977413
1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977394
2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075904
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
2-ethyl-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 83076062
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075193

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977421) is 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1S(=O)(=O)CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is PWJSOGBWNBRIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-5-7-14(12(16)17)8-6-10-15(14)20(18,19)11-9-13(2,3)4/h5-11H2,1-4H3,(H,16,17).
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 305.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).