1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid

C18H33NO3S — CID 19737362

IUPAC1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid
SMILESCCSCCCCCCCCCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H33NO3S/c1-2-23-15-10-8-6-4-3-5-7-9-13-17(20)19-14-11-12-16(19)18(21)22/h16H,2-15H2,1H3,(H,21,22)
InChIKeyMKXOFYYNZRSYPQ-UHFFFAOYSA-N
MW343.53 g/mol
LogP4.33
Rot. Bonds13

About 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid

1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 19737362) has the molecular formula C18H33NO3S and a molecular weight of 343.53 g/mol. Its IUPAC name is 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid
PubChem CID19737362
Molecular FormulaC18H33NO3S
Molecular Weight343.53 g/mol
Exact Mass343.22
IUPAC Name1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid
SMILESCCSCCCCCCCCCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H33NO3S/c1-2-23-15-10-8-6-4-3-5-7-9-13-17(20)19-14-11-12-16(19)18(21)22/h16H,2-15H2,1H3,(H,21,22)
InChIKeyMKXOFYYNZRSYPQ-UHFFFAOYSA-N
XLogP4.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 54.33
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-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid (CID 19737362) is 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid is CCSCCCCCCCCCCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MKXOFYYNZRSYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3S/c1-2-23-15-10-8-6-4-3-5-7-9-13-17(20)19-14-11-12-16(19)18(21)22/h16H,2-15H2,1H3,(H,21,22).
What are the key properties of 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid?
1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 343.53 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19737362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).