tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate

C20H33N3O7S — CID 11453932

IUPACtert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(OS(C)(=O)=O)c2cn(C(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C20H33N3O7S/c1-19(2,3)28-17(24)22-10-8-14(9-11-22)16(30-31(7,26)27)15-12-23(13-21-15)18(25)29-20(4,5)6/h12-14,16H,8-11H2,1-7H3
InChIKeyGRMBVUZNAYYPOB-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 11453932) has the molecular formula C20H33N3O7S and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID11453932
Molecular FormulaC20H33N3O7S
Molecular Weight459.57 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(OS(C)(=O)=O)c2cn(C(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C20H33N3O7S/c1-19(2,3)28-17(24)22-10-8-14(9-11-22)16(30-31(7,26)27)15-12-23(13-21-15)18(25)29-20(4,5)6/h12-14,16H,8-11H2,1-7H3
InChIKeyGRMBVUZNAYYPOB-UHFFFAOYSA-N
XLogP3.33
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 86639836
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-methylsulfonyloxypropoxy)piperidine-1-carboxylate
CID 57059338
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate
CID 168903014
tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929445
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate (CID 11453932) is tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(OS(C)(=O)=O)c2cn(C(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is GRMBVUZNAYYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O7S/c1-19(2,3)28-17(24)22-10-8-14(9-11-22)16(30-31(7,26)27)15-12-23(13-21-15)18(25)29-20(4,5)6/h12-14,16H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).