5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid

C8H13NO6S — CID 168691341

IUPAC5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCCS(=O)(=O)O)C1
InChIInChI=1S/C8H13NO6S/c10-7-4-6(8(11)12)5-9(7)2-1-3-16(13,14)15/h6H,1-5H2,(H,11,12)(H,13,14,15)
InChIKeyFVKQIEAZDQOXFR-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.80
Rot. Bonds5

About 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 168691341) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
PubChem CID168691341
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCCS(=O)(=O)O)C1
InChIInChI=1S/C8H13NO6S/c10-7-4-6(8(11)12)5-9(7)2-1-3-16(13,14)15/h6H,1-5H2,(H,11,12)(H,13,14,15)
InChIKeyFVKQIEAZDQOXFR-UHFFFAOYSA-N
XLogP-0.80
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.80
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-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
CID 83295024
(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
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 115515986
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
1-[4-(2-methoxyethoxy)butyl]-5-oxopyrrolidine-3-carboxylic acid
CID 113463677
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690461

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid (CID 168691341) is 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCCS(=O)(=O)O)C1.
What is the InChIKey of 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FVKQIEAZDQOXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c10-7-4-6(8(11)12)5-9(7)2-1-3-16(13,14)15/h6H,1-5H2,(H,11,12)(H,13,14,15).
What are the key properties of 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).