tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate

C12H20F3NO5S — CID 98057049

IUPACtert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO5S/c1-11(2,3)21-10(17)16-7-5-4-6-9(16)8-20-22(18,19)12(13,14)15/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyPWLMJCPEXBEHOC-VIFPVBQESA-N
MW347.36 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 98057049) has the molecular formula C12H20F3NO5S and a molecular weight of 347.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID98057049
Molecular FormulaC12H20F3NO5S
Molecular Weight347.36 g/mol
Exact Mass347.10
IUPAC Nametert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO5S/c1-11(2,3)21-10(17)16-7-5-4-6-9(16)8-20-22(18,19)12(13,14)15/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyPWLMJCPEXBEHOC-VIFPVBQESA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-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 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 170987946
tert-butyl 2-(trifluoromethoxymethyl)piperidine-1-carboxylate
CID 54772419
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134177579
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate (CID 98057049) is tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is PWLMJCPEXBEHOC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3NO5S/c1-11(2,3)21-10(17)16-7-5-4-6-9(16)8-20-22(18,19)12(13,14)15/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 98057049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).