1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid

C8H15NO4S — CID 63719633

IUPAC1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C8H15NO4S/c1-3-14(12,13)9-4-6(2)7(5-9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyITDFURMPVQAEFF-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.01
Rot. Bonds3

About 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid

1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63719633) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63719633
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C8H15NO4S/c1-3-14(12,13)9-4-6(2)7(5-9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyITDFURMPVQAEFF-UHFFFAOYSA-N
XLogP-0.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 63719633) is 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid is CCS(=O)(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ITDFURMPVQAEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-14(12,13)9-4-6(2)7(5-9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid?
1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).