1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate

C12H23NO8S2 — CID 58898886

IUPAC1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(C)OC(=O)C1CCN(S(=O)(=O)CSOOOC)CC1
InChIInChI=1S/C12H23NO8S2/c1-4-18-10(2)19-12(14)11-5-7-13(8-6-11)23(15,16)9-22-21-20-17-3/h10-11H,4-9H2,1-3H3
InChIKeyGBJYSONRDABMTN-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.07
Rot. Bonds10

About 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate

1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (PubChem CID 58898886) has the molecular formula C12H23NO8S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
PubChem CID58898886
Molecular FormulaC12H23NO8S2
Molecular Weight373.45 g/mol
Exact Mass373.09
IUPAC Name1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(C)OC(=O)C1CCN(S(=O)(=O)CSOOOC)CC1
InChIInChI=1S/C12H23NO8S2/c1-4-18-10(2)19-12(14)11-5-7-13(8-6-11)23(15,16)9-22-21-20-17-3/h10-11H,4-9H2,1-3H3
InChIKeyGBJYSONRDABMTN-UHFFFAOYSA-N
XLogP1.07
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (CID 58898886) is 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is CCOC(C)OC(=O)C1CCN(S(=O)(=O)CSOOOC)CC1.
What is the InChIKey of 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is GBJYSONRDABMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO8S2/c1-4-18-10(2)19-12(14)11-5-7-13(8-6-11)23(15,16)9-22-21-20-17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58898886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).