(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate

C16H27F3N2O3 — CID 22182214

IUPAC(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate
SMILESCCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(=O)C(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-8-15(9-2)11(22)20(13(3,4)5)10-14(6,7)21(15)24-12(23)16(17,18)19/h8-10H2,1-7H3
InChIKeyQAVDFAKHFVVYEY-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.29
Rot. Bonds3

About (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate

(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 22182214) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate
PubChem CID22182214
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Name(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate
SMILESCCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(=O)C(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-8-15(9-2)11(22)20(13(3,4)5)10-14(6,7)21(15)24-12(23)16(17,18)19/h8-10H2,1-7H3
InChIKeyQAVDFAKHFVVYEY-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate (CID 22182214) is (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate is CCC1(CC)C(=O)N(C(C)(C)C)CC(C)(C)N1OC(=O)C(F)(F)F.
What is the InChIKey of (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is QAVDFAKHFVVYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-8-15(9-2)11(22)20(13(3,4)5)10-14(6,7)21(15)24-12(23)16(17,18)19/h8-10H2,1-7H3.
What are the key properties of (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate?
(4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 352.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,2-diethyl-6,6-dimethyl-3-oxopiperazin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 22182214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).