1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid

C12H23NO6S — CID 122105820

IUPAC1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOCCOCCS(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H23NO6S/c1-10-7-11(12(14)15)9-13(8-10)20(16,17)6-5-19-4-3-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyNLOCEYUEDOGHIF-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.02
Rot. Bonds8

About 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105820) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122105820
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOCCOCCS(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H23NO6S/c1-10-7-11(12(14)15)9-13(8-10)20(16,17)6-5-19-4-3-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyNLOCEYUEDOGHIF-UHFFFAOYSA-N
XLogP0.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.02
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-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid (CID 122105820) is 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid is COCCOCCS(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NLOCEYUEDOGHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-10-7-11(12(14)15)9-13(8-10)20(16,17)6-5-19-4-3-18-2/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 309.38 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).