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

C10H17NO5S — CID 63722230

IUPAC4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCS(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C10H17NO5S/c1-7-5-11(6-8(7)10(13)14)9(12)3-4-17(2,15)16/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyQCXUGEHFKSRUBM-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.40
Rot. Bonds4

About 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63722230) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63722230
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCS(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C10H17NO5S/c1-7-5-11(6-8(7)10(13)14)9(12)3-4-17(2,15)16/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyQCXUGEHFKSRUBM-UHFFFAOYSA-N
XLogP-0.40
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid (CID 63722230) is 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)CCS(C)(=O)=O)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QCXUGEHFKSRUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-7-5-11(6-8(7)10(13)14)9(12)3-4-17(2,15)16/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.31 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63722230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).