tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C24H33F3N2O5S — CID 156674588

IUPACtert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC[C@@H](N3CCC(c4ccccc4OS(=O)(=O)C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C24H33F3N2O5S/c1-22(2,3)33-21(30)29-15-23(16-29)11-8-18(14-23)28-12-9-17(10-13-28)19-6-4-5-7-20(19)34-35(31,32)24(25,26)27/h4-7,17-18H,8-16H2,1-3H3/t18-/m1/s1
InChIKeyZTIXFPXDTXBVSS-GOSISDBHSA-N
MW518.60 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 156674588) has the molecular formula C24H33F3N2O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID156674588
Molecular FormulaC24H33F3N2O5S
Molecular Weight518.60 g/mol
Exact Mass518.21
IUPAC Nametert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC[C@@H](N3CCC(c4ccccc4OS(=O)(=O)C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C24H33F3N2O5S/c1-22(2,3)33-21(30)29-15-23(16-29)11-8-18(14-23)28-12-9-17(10-13-28)19-6-4-5-7-20(19)34-35(31,32)24(25,26)27/h4-7,17-18H,8-16H2,1-3H3/t18-/m1/s1
InChIKeyZTIXFPXDTXBVSS-GOSISDBHSA-N
XLogP4.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;(6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane
CID 175777384
tert-butyl (6R)-6-[4-[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate;tert-butyl (6R)-6-[4-[2-(oxan-4-yl)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175777426
tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683310
tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156864561
tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 159707938
tert-butyl N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]carbamate
CID 58712711
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 165069048
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
tert-butyl 2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303221
6-[4-(2-hydroxyphenyl)piperidin-1-yl]-2-azaspiro[3.4]octane-2-carbaldehyde
CID 175239982
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 156674588) is tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC[C@@H](N3CCC(c4ccccc4OS(=O)(=O)C(F)(F)F)CC3)C2)C1.
What is the InChIKey of tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is ZTIXFPXDTXBVSS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33F3N2O5S/c1-22(2,3)33-21(30)29-15-23(16-29)11-8-18(14-23)28-12-9-17(10-13-28)19-6-4-5-7-20(19)34-35(31,32)24(25,26)27/h4-7,17-18H,8-16H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 156674588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).