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

C12H23NO6S — CID 122105158

IUPAC(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOCCOCCS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H23NO6S/c1-10-11(12(14)15)4-3-5-13(10)20(16,17)9-8-19-7-6-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyOQOOTIKCHPLOOE-QWRGUYRKSA-N
MW309.38 g/mol
LogP0.16
Rot. Bonds8

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

(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105158) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122105158
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOCCOCCS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H23NO6S/c1-10-11(12(14)15)4-3-5-13(10)20(16,17)9-8-19-7-6-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyOQOOTIKCHPLOOE-QWRGUYRKSA-N
XLogP0.16
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 ≤ 50.16
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 (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid (CID 122105158) is (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid is COCCOCCS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is OQOOTIKCHPLOOE-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-10-11(12(14)15)4-3-5-13(10)20(16,17)9-8-19-7-6-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 309.38 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).