1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid

C13H25NO5S — CID 106977462

IUPAC1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CCOC(C)C
InChIInChI=1S/C13H25NO5S/c1-4-6-13(12(15)16)7-5-8-14(13)20(17,18)10-9-19-11(2)3/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyXXMQDXDWVSGEGH-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.46
Rot. Bonds8

About 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977462) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977462
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)CCOC(C)C
InChIInChI=1S/C13H25NO5S/c1-4-6-13(12(15)16)7-5-8-14(13)20(17,18)10-9-19-11(2)3/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyXXMQDXDWVSGEGH-UHFFFAOYSA-N
XLogP1.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977418
1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977482
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
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
2-ethyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2-carboxylic acid
CID 83070929
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 106982928
1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977462) is 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1S(=O)(=O)CCOC(C)C.
What is the InChIKey of 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is XXMQDXDWVSGEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-4-6-13(12(15)16)7-5-8-14(13)20(17,18)10-9-19-11(2)3/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).