tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate

C26H34N2O7S — CID 22069231

IUPACtert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)OC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H34N2O7S/c1-26(2,3)34-25(30)27-16-14-20(15-17-27)18-24(29)35-28(19-21-8-6-5-7-9-21)36(31,32)23-12-10-22(33-4)11-13-23/h5-13,20H,14-19H2,1-4H3
InChIKeyFVWMHPMSDKTRSK-UHFFFAOYSA-N
MW518.63 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 22069231) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID22069231
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Nametert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)OC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H34N2O7S/c1-26(2,3)34-25(30)27-16-14-20(15-17-27)18-24(29)35-28(19-21-8-6-5-7-9-21)36(31,32)23-12-10-22(33-4)11-13-23/h5-13,20H,14-19H2,1-4H3
InChIKeyFVWMHPMSDKTRSK-UHFFFAOYSA-N
XLogP4.38
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 4-[2-(N-ethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52775607
tert-butyl 4-[[benzyl(ethyl)sulfamoyl]-methylamino]piperidine-1-carboxylate
CID 100648914
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589385
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate (CID 22069231) is tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)OC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is FVWMHPMSDKTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-26(2,3)34-25(30)27-16-14-20(15-17-27)18-24(29)35-28(19-21-8-6-5-7-9-21)36(31,32)23-12-10-22(33-4)11-13-23/h5-13,20H,14-19H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]oxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 22069231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).