tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C22H35NO5S — CID 155600125

IUPACtert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H35NO5S/c1-16-8-10-18(11-9-16)29(25,26)27-15-17-12-13-23(19(14-17)21(2,3)4)20(24)28-22(5,6)7/h8-11,17,19H,12-15H2,1-7H3
InChIKeyAQEGQUNNYYSPGA-UHFFFAOYSA-N
MW425.59 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 155600125) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID155600125
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H35NO5S/c1-16-8-10-18(11-9-16)29(25,26)27-15-17-12-13-23(19(14-17)21(2,3)4)20(24)28-22(5,6)7/h8-11,17,19H,12-15H2,1-7H3
InChIKeyAQEGQUNNYYSPGA-UHFFFAOYSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate
CID 141447138
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
CID 58894166
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 155600125) is tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is AQEGQUNNYYSPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-16-8-10-18(11-9-16)29(25,26)27-15-17-12-13-23(19(14-17)21(2,3)4)20(24)28-22(5,6)7/h8-11,17,19H,12-15H2,1-7H3.
What are the key properties of tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155600125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).