2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate

C15H20F7NO4 — CID 89137930

IUPAC2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H20F7NO4/c1-4-12(2,3)27-11(25)23-7-5-9(6-8-23)26-10(24)13(16,17)14(18,19)15(20,21)22/h9H,4-8H2,1-3H3
InChIKeyZCDBIFYXSQGBQA-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.15
Rot. Bonds5

About 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate

2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate (PubChem CID 89137930) has the molecular formula C15H20F7NO4 and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate
PubChem CID89137930
Molecular FormulaC15H20F7NO4
Molecular Weight411.31 g/mol
Exact Mass411.13
IUPAC Name2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H20F7NO4/c1-4-12(2,3)27-11(25)23-7-5-9(6-8-23)26-10(24)13(16,17)14(18,19)15(20,21)22/h9H,4-8H2,1-3H3
InChIKeyZCDBIFYXSQGBQA-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate (CID 89137930) is 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate?
The InChIKey is ZCDBIFYXSQGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F7NO4/c1-4-12(2,3)27-11(25)23-7-5-9(6-8-23)26-10(24)13(16,17)14(18,19)15(20,21)22/h9H,4-8H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate?
2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate has a molecular weight of 411.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 89137930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).