1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid

C12H21NO5S — CID 119355675

IUPAC1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)CCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H21NO5S/c1-9(2)8-19(17,18)7-5-11(14)13-6-3-4-10(13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyFQKUTLFEQQSLJY-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.52
Rot. Bonds6

About 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355675) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355675
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)CCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H21NO5S/c1-9(2)8-19(17,18)7-5-11(14)13-6-3-4-10(13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyFQKUTLFEQQSLJY-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 119435506
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
1-[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356885
1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157681
1-(2-propylsulfonylacetyl)pyrrolidine-2-carboxylic acid
CID 119355643
CID 160598111
CID 160598111
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2S)-1-[5-oxo-5-(propan-2-ylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119366095
(2S)-1-[(2S)-1-(7-methyl-4-oxooctanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175767330

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119355675) is 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(C)CS(=O)(=O)CCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FQKUTLFEQQSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9(2)8-19(17,18)7-5-11(14)13-6-3-4-10(13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).