tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid

C25H45F3N4O6 — CID 157340315

IUPACtert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
SMILESC1CN(C2CCOCC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O3.C9H18N2O.C2HF3O2/c1-14(2,3)19-13(17)16-8-6-15(7-9-16)12-4-10-18-11-5-12;1-7-12-8-2-9(1)11-5-3-10-4-6-11;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;9-10H,1-8H2;(H,6,7)
InChIKeyVGSVMNZPRHAMNZ-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid

tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid (PubChem CID 157340315) has the molecular formula C25H45F3N4O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
PubChem CID157340315
Molecular FormulaC25H45F3N4O6
Molecular Weight554.65 g/mol
Exact Mass554.33
IUPAC Nametert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
SMILESC1CN(C2CCOCC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O3.C9H18N2O.C2HF3O2/c1-14(2,3)19-13(17)16-8-6-15(7-9-16)12-4-10-18-11-5-12;1-7-12-8-2-9(1)11-5-3-10-4-6-11;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;9-10H,1-8H2;(H,6,7)
InChIKeyVGSVMNZPRHAMNZ-UHFFFAOYSA-N
XLogP2.42
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 158571516
Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
CID 159766321
tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160266225
Tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 160266226
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160606435
Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxan-4-one
CID 161281114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid (CID 157340315) is tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid is C1CN(C2CCOCC2)CCN1.CC(C)(C)OC(=O)N1CCN(C2CCOCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is VGSVMNZPRHAMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.C9H18N2O.C2HF3O2/c1-14(2,3)19-13(17)16-8-6-15(7-9-16)12-4-10-18-11-5-12;1-7-12-8-2-9(1)11-5-3-10-4-6-11;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;9-10H,1-8H2;(H,6,7).
What are the key properties of tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid?
tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 554.65 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157340315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).