2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate

C14H27NO7S2 — CID 58898892

IUPAC2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOOOSCS(=O)(=O)N1CCC(C(=O)OC(C)(C)C(C)C)CC1
InChIInChI=1S/C14H27NO7S2/c1-11(2)14(3,4)20-13(16)12-6-8-15(9-7-12)24(17,18)10-23-22-21-19-5/h11-12H,6-10H2,1-5H3
InChIKeyVYEWYTOUMOFEKN-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.12
Rot. Bonds9

About 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate

2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (PubChem CID 58898892) has the molecular formula C14H27NO7S2 and a molecular weight of 385.50 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
PubChem CID58898892
Molecular FormulaC14H27NO7S2
Molecular Weight385.50 g/mol
Exact Mass385.12
IUPAC Name2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
SMILESCOOOSCS(=O)(=O)N1CCC(C(=O)OC(C)(C)C(C)C)CC1
InChIInChI=1S/C14H27NO7S2/c1-11(2)14(3,4)20-13(16)12-6-8-15(9-7-12)24(17,18)10-23-22-21-19-5/h11-12H,6-10H2,1-5H3
InChIKeyVYEWYTOUMOFEKN-UHFFFAOYSA-N
XLogP2.12
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.12
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 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate (CID 58898892) is 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is COOOSCS(=O)(=O)N1CCC(C(=O)OC(C)(C)C(C)C)CC1.
What is the InChIKey of 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
The InChIKey is VYEWYTOUMOFEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO7S2/c1-11(2)14(3,4)20-13(16)12-6-8-15(9-7-12)24(17,18)10-23-22-21-19-5/h11-12H,6-10H2,1-5H3.
What are the key properties of 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate?
2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58898892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).