(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C14H21NO4S — CID 171343153

IUPAC(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOCOC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-12-5-7-14(8-6-12)20(16,17)15-9-3-4-13(15)10-19-11-18-2/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1
InChIKeyVZYMCTIATCWSIU-ZDUSSCGKSA-N
MW299.39 g/mol
LogP1.77
Rot. Bonds6

About (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 171343153) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID171343153
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOCOC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-12-5-7-14(8-6-12)20(16,17)15-9-3-4-13(15)10-19-11-18-2/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1
InChIKeyVZYMCTIATCWSIU-ZDUSSCGKSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 171343153) is (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is COCOC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is VZYMCTIATCWSIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-12-5-7-14(8-6-12)20(16,17)15-9-3-4-13(15)10-19-11-18-2/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 299.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 171343153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).