1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid

C15H27NO3S — CID 19002565

IUPAC1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCSCCN1C(=O)CCC1C(=O)O
InChIInChI=1S/C15H27NO3S/c1-2-3-4-5-6-7-11-20-12-10-16-13(15(18)19)8-9-14(16)17/h13H,2-12H2,1H3,(H,18,19)
InChIKeyDCZQORGTURJQRV-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.16
Rot. Bonds11

About 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid

1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 19002565) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID19002565
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCSCCN1C(=O)CCC1C(=O)O
InChIInChI=1S/C15H27NO3S/c1-2-3-4-5-6-7-11-20-12-10-16-13(15(18)19)8-9-14(16)17/h13H,2-12H2,1H3,(H,18,19)
InChIKeyDCZQORGTURJQRV-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid (CID 19002565) is 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid is CCCCCCCCSCCN1C(=O)CCC1C(=O)O.
What is the InChIKey of 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DCZQORGTURJQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-2-3-4-5-6-7-11-20-12-10-16-13(15(18)19)8-9-14(16)17/h13H,2-12H2,1H3,(H,18,19).
What are the key properties of 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 301.45 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19002565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).