1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate

C14H22F3NO7S — CID 87885300

IUPAC1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO7S/c1-5-23-11(19)9-6-7-18(12(20)24-13(2,3)4)8-10(9)25-26(21,22)14(15,16)17/h9-10H,5-8H2,1-4H3
InChIKeyNTYMUBGCACZDEZ-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.04
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate (PubChem CID 87885300) has the molecular formula C14H22F3NO7S and a molecular weight of 405.39 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate
PubChem CID87885300
Molecular FormulaC14H22F3NO7S
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO7S/c1-5-23-11(19)9-6-7-18(12(20)24-13(2,3)4)8-10(9)25-26(21,22)14(15,16)17/h9-10H,5-8H2,1-4H3
InChIKeyNTYMUBGCACZDEZ-UHFFFAOYSA-N
XLogP2.04
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate (CID 87885300) is 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate?
The InChIKey is NTYMUBGCACZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO7S/c1-5-23-11(19)9-6-7-18(12(20)24-13(2,3)4)8-10(9)25-26(21,22)14(15,16)17/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate has a molecular weight of 405.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-(trifluoromethylsulfonyloxy)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 87885300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).