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

C16H29NO7S2 — CID 58898949

IUPAC(1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCCC1(OC(=O)C2CCN(S(=O)(=O)CSOOOC)CC2)CCCCC1
InChIInChI=1S/C16H29NO7S2/c1-3-16(9-5-4-6-10-16)22-15(18)14-7-11-17(12-8-14)26(19,20)13-25-24-23-21-2/h14H,3-13H2,1-2H3
InChIKeyXOCRLGARBJJBPT-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.80
Rot. Bonds9

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

(1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (PubChem CID 58898949) has the molecular formula C16H29NO7S2 and a molecular weight of 411.54 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
PubChem CID58898949
Molecular FormulaC16H29NO7S2
Molecular Weight411.54 g/mol
Exact Mass411.14
IUPAC Name(1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCCC1(OC(=O)C2CCN(S(=O)(=O)CSOOOC)CC2)CCCCC1
InChIInChI=1S/C16H29NO7S2/c1-3-16(9-5-4-6-10-16)22-15(18)14-7-11-17(12-8-14)26(19,20)13-25-24-23-21-2/h14H,3-13H2,1-2H3
InChIKeyXOCRLGARBJJBPT-UHFFFAOYSA-N
XLogP2.80
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (CID 58898949) is (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is CCC1(OC(=O)C2CCN(S(=O)(=O)CSOOOC)CC2)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is XOCRLGARBJJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO7S2/c1-3-16(9-5-4-6-10-16)22-15(18)14-7-11-17(12-8-14)26(19,20)13-25-24-23-21-2/h14H,3-13H2,1-2H3.
What are the key properties of (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
(1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58898949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).