tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate

C15H26N2O4S — CID 86686860

IUPACtert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate
SMILESC=C[C@@]1(NS(=O)(=O)C=C)CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C15H26N2O4S/c1-7-15(16-22(19,20)8-2)9-10-17(12(3)11-15)13(18)21-14(4,5)6/h7-8,12,16H,1-2,9-11H2,3-6H3/t12-,15+/m0/s1
InChIKeyWVCDXHYNMCJBDT-SWLSCSKDSA-N
MW330.45 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate (PubChem CID 86686860) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate
PubChem CID86686860
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Nametert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate
SMILESC=C[C@@]1(NS(=O)(=O)C=C)CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C15H26N2O4S/c1-7-15(16-22(19,20)8-2)9-10-17(12(3)11-15)13(18)21-14(4,5)6/h7-8,12,16H,1-2,9-11H2,3-6H3/t12-,15+/m0/s1
InChIKeyWVCDXHYNMCJBDT-SWLSCSKDSA-N
XLogP2.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 2-formyl-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 23565394
tert-butyl (2S,4S)-4-hydroxy-2-methyl-4-(2-methylpropyl)piperidine-1-carboxylate
CID 129410392
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (5R,7S)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 70169773
tert-butyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 172783683
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 168954589
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl 4,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155892645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate (CID 86686860) is tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate is C=C[C@@]1(NS(=O)(=O)C=C)CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate?
The InChIKey is WVCDXHYNMCJBDT-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-7-15(16-22(19,20)8-2)9-10-17(12(3)11-15)13(18)21-14(4,5)6/h7-8,12,16H,1-2,9-11H2,3-6H3/t12-,15+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-ethenyl-4-(ethenylsulfonylamino)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 86686860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).