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

C13H23NO3S — CID 168669302

IUPAC2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C13H23NO3S/c1-2-3-4-5-6-11(13(16)17)14-8-10(9-18)7-12(14)15/h10-11,18H,2-9H2,1H3,(H,16,17)
InChIKeyHIPXBORJXWRVFS-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.19
Rot. Bonds8

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

2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid (PubChem CID 168669302) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid.

Molecular Properties

Compound Name2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
PubChem CID168669302
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC(CS)CC1=O
InChIInChI=1S/C13H23NO3S/c1-2-3-4-5-6-11(13(16)17)14-8-10(9-18)7-12(14)15/h10-11,18H,2-9H2,1H3,(H,16,17)
InChIKeyHIPXBORJXWRVFS-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]octanoic acid
CID 168680298
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-3-sulfopropanoic acid
CID 168669419
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
2-(4-hexyl-2-oxopyrrolidin-1-yl)octanamide
CID 22387164
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669110

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid?
The IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid (CID 168669302) is 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid.
What is the SMILES notation for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid?
The canonical SMILES for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid is CCCCCCC(C(=O)O)N1CC(CS)CC1=O.
What is the InChIKey of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid?
The InChIKey is HIPXBORJXWRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-3-4-5-6-11(13(16)17)14-8-10(9-18)7-12(14)15/h10-11,18H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid?
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]octanoic acid is sourced from PubChem (CID 168669302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).