1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C13H23NO6S — CID 122071016

IUPAC1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)CCCCCS(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H23NO6S/c1-13(12(16)17)7-8-14(10-13)21(18,19)9-5-3-4-6-11(15)20-2/h3-10H2,1-2H3,(H,16,17)
InChIKeySUYRRTWSHUNMAH-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.85
Rot. Bonds8

About 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122071016) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122071016
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)CCCCCS(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H23NO6S/c1-13(12(16)17)7-8-14(10-13)21(18,19)9-5-3-4-6-11(15)20-2/h3-10H2,1-2H3,(H,16,17)
InChIKeySUYRRTWSHUNMAH-UHFFFAOYSA-N
XLogP0.85
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 122071016) is 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is COC(=O)CCCCCS(=O)(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SUYRRTWSHUNMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-13(12(16)17)7-8-14(10-13)21(18,19)9-5-3-4-6-11(15)20-2/h3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122071016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).