2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid

C12H23NO5S — CID 139389179

IUPAC2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid
SMILESCC(CCC1CN(C(=O)O)C(C)(C)C1)OS(C)(=O)=O
InChIInChI=1S/C12H23NO5S/c1-9(18-19(4,16)17)5-6-10-7-12(2,3)13(8-10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyYHOGZHPVBMGFLD-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.91
Rot. Bonds5

About 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid

2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid (PubChem CID 139389179) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid
PubChem CID139389179
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid
SMILESCC(CCC1CN(C(=O)O)C(C)(C)C1)OS(C)(=O)=O
InChIInChI=1S/C12H23NO5S/c1-9(18-19(4,16)17)5-6-10-7-12(2,3)13(8-10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyYHOGZHPVBMGFLD-UHFFFAOYSA-N
XLogP1.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid (CID 139389179) is 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid is CC(CCC1CN(C(=O)O)C(C)(C)C1)OS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YHOGZHPVBMGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-9(18-19(4,16)17)5-6-10-7-12(2,3)13(8-10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid?
2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid has a molecular weight of 293.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).