2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate

C15H21F6NO4 — CID 89468600

IUPAC2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(=O)C(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H21F6NO4/c1-4-13(2,3)26-12(24)22-7-5-9(6-8-22)25-11(23)10(14(16,17)18)15(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeyYQIZTYOTLDVTSE-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.06
Rot. Bonds4

About 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate

2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate (PubChem CID 89468600) has the molecular formula C15H21F6NO4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate
PubChem CID89468600
Molecular FormulaC15H21F6NO4
Molecular Weight393.32 g/mol
Exact Mass393.14
IUPAC Name2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(=O)C(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H21F6NO4/c1-4-13(2,3)26-12(24)22-7-5-9(6-8-22)25-11(23)10(14(16,17)18)15(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeyYQIZTYOTLDVTSE-UHFFFAOYSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate (CID 89468600) is 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(OC(=O)C(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate?
The InChIKey is YQIZTYOTLDVTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6NO4/c1-4-13(2,3)26-12(24)22-7-5-9(6-8-22)25-11(23)10(14(16,17)18)15(19,20)21/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate?
2-methylbutan-2-yl 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate has a molecular weight of 393.32 g/mol, XLogP of 4.06, 4 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-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 89468600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).