3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid

C10H17NO5S — CID 102776307

IUPAC3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C(C)S(C)(=O)=O)C1C(=O)O
InChIInChI=1S/C10H17NO5S/c1-6-4-5-11(8(6)10(13)14)9(12)7(2)17(3,15)16/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyJCFNZVALBOLDIB-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.26
Rot. Bonds3

About 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102776307) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID102776307
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C(C)S(C)(=O)=O)C1C(=O)O
InChIInChI=1S/C10H17NO5S/c1-6-4-5-11(8(6)10(13)14)9(12)7(2)17(3,15)16/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyJCFNZVALBOLDIB-UHFFFAOYSA-N
XLogP-0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-amino-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780367
1-(4-amino-2-methylbutanoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780338
(2R)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 103953818
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 114501575
N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
CID 104521804
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
1-(4-hydroxypiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 115582876
3-methyl-1-(2-methylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 102775893
3-methyl-1-(2-methylbutanoyl)piperidine-2-carboxylic acid
CID 107069721
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782227
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methylsulfonylpropan-1-one
CID 104520615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid (CID 102776307) is 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)C(C)S(C)(=O)=O)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JCFNZVALBOLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-6-4-5-11(8(6)10(13)14)9(12)7(2)17(3,15)16/h6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 263.31 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).