2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid

C13H24N2O5S — CID 168680298

IUPAC2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H24N2O5S/c1-2-3-4-5-6-11(13(17)18)15-8-10(7-12(15)16)9-21(14,19)20/h10-11H,2-9H2,1H3,(H,17,18)(H2,14,19,20)
InChIKeyBJAGIIPBHZBJAE-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.55
Rot. Bonds9

About 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid

2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid (PubChem CID 168680298) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid.

Molecular Properties

Compound Name2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
PubChem CID168680298
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H24N2O5S/c1-2-3-4-5-6-11(13(17)18)15-8-10(7-12(15)16)9-21(14,19)20/h10-11H,2-9H2,1H3,(H,17,18)(H2,14,19,20)
InChIKeyBJAGIIPBHZBJAE-UHFFFAOYSA-N
XLogP0.55
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168669302
(2S)-4-methylsulfanyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168680339
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
(2S)-5-methoxy-5-oxo-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680322
(1-hexan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonamide
CID 168680295
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168680411
(2R,3S)-3-methyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680118

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid?
The IUPAC name of 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid (CID 168680298) is 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid.
What is the SMILES notation for 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid?
The canonical SMILES for 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid is CCCCCCC(C(=O)O)N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid?
The InChIKey is BJAGIIPBHZBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-2-3-4-5-6-11(13(17)18)15-8-10(7-12(15)16)9-21(14,19)20/h10-11H,2-9H2,1H3,(H,17,18)(H2,14,19,20).
What are the key properties of 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid?
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid is sourced from PubChem (CID 168680298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).