tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate

C13H23F2NO5S — CID 170987946

IUPACtert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1COS(=O)(=O)C(C)(F)F
InChIInChI=1S/C13H23F2NO5S/c1-12(2,3)21-11(17)16-8-6-5-7-10(16)9-20-22(18,19)13(4,14)15/h10H,5-9H2,1-4H3
InChIKeyFSHZYEMRNSVKDH-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 170987946) has the molecular formula C13H23F2NO5S and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID170987946
Molecular FormulaC13H23F2NO5S
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Nametert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1COS(=O)(=O)C(C)(F)F
InChIInChI=1S/C13H23F2NO5S/c1-12(2,3)21-11(17)16-8-6-5-7-10(16)9-20-22(18,19)13(4,14)15/h10H,5-9H2,1-4H3
InChIKeyFSHZYEMRNSVKDH-UHFFFAOYSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.74
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 (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
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 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
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-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 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate (CID 170987946) is tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1COS(=O)(=O)C(C)(F)F.
What is the InChIKey of tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is FSHZYEMRNSVKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO5S/c1-12(2,3)21-11(17)16-8-6-5-7-10(16)9-20-22(18,19)13(4,14)15/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1-difluoroethylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170987946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).