5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid

C7H11NO6S — CID 83295024

IUPAC5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCS(=O)(=O)O)C1
InChIInChI=1S/C7H11NO6S/c9-6-3-5(7(10)11)4-8(6)1-2-15(12,13)14/h5H,1-4H2,(H,10,11)(H,12,13,14)
InChIKeyFFTYNYJGGAWGBL-UHFFFAOYSA-N
MW237.23 g/mol
LogP-1.19
Rot. Bonds4

About 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid (PubChem CID 83295024) has the molecular formula C7H11NO6S and a molecular weight of 237.23 g/mol. Its IUPAC name is 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
PubChem CID83295024
Molecular FormulaC7H11NO6S
Molecular Weight237.23 g/mol
Exact Mass237.03
IUPAC Name5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCS(=O)(=O)O)C1
InChIInChI=1S/C7H11NO6S/c9-6-3-5(7(10)11)4-8(6)1-2-15(12,13)14/h5H,1-4H2,(H,10,11)(H,12,13,14)
InChIKeyFFTYNYJGGAWGBL-UHFFFAOYSA-N
XLogP-1.19
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
CID 168691341
2-(4-amino-2-oxopyrrolidin-1-yl)ethanesulfonic acid
CID 168700166
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
1-[3-(methanesulfonamido)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106332650
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82512183
1-(2-methylsulfanylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63983679

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid (CID 83295024) is 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCS(=O)(=O)O)C1.
What is the InChIKey of 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FFTYNYJGGAWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6S/c9-6-3-5(7(10)11)4-8(6)1-2-15(12,13)14/h5H,1-4H2,(H,10,11)(H,12,13,14).
What are the key properties of 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83295024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).