tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde

C23H47F3N4O3 — CID 162194297

IUPACtert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)N1CCNCC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C12H24N2O2.C7H16N2.C2HF3O.C2H6/c1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-7(2)9-5-3-8-4-6-9;3-2(4,5)1-6;1-2/h10H,6-9H2,1-5H3;7-8H,3-6H2,1-2H3;1H;1-2H3/i;;;1D
InChIKeyZQSTXFBLCNKNIE-PBJKEDEQSA-N
MW485.65 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde (PubChem CID 162194297) has the molecular formula C23H47F3N4O3 and a molecular weight of 485.65 g/mol. Its IUPAC name is tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
PubChem CID162194297
Molecular FormulaC23H47F3N4O3
Molecular Weight485.65 g/mol
Exact Mass485.37
IUPAC Nametert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)N1CCNCC1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C12H24N2O2.C7H16N2.C2HF3O.C2H6/c1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-7(2)9-5-3-8-4-6-9;3-2(4,5)1-6;1-2/h10H,6-9H2,1-5H3;7-8H,3-6H2,1-2H3;1H;1-2H3/i;;;1D
InChIKeyZQSTXFBLCNKNIE-PBJKEDEQSA-N
XLogP4.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate
CID 157297279
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane
CID 158050921
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158720016
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
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 161786144
Tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 174209702
acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide
CID 54212553
Ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine
CID 159086280
Tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1-propan-2-ylpiperazine
CID 162107633
Tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride
CID 174209003
tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate
CID 175810499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde (CID 162194297) is tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde is CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)N1CCNCC1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZQSTXFBLCNKNIE-PBJKEDEQSA-N. The full InChI is InChI=1S/C12H24N2O2.C7H16N2.C2HF3O.C2H6/c1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-7(2)9-5-3-8-4-6-9;3-2(4,5)1-6;1-2/h10H,6-9H2,1-5H3;7-8H,3-6H2,1-2H3;1H;1-2H3/i;;;1D.
What are the key properties of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde has a molecular weight of 485.65 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162194297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).