tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride

C24H51ClN6O4 — CID 159441067

IUPACtert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cl.[2H]C([2H])([2H])N1CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])N1CCNCC1
InChIInChI=1S/C10H20N2O2.C9H18N2O2.C5H12N2.ClH/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-7-4-2-6-3-5-7;/h5-8H2,1-4H3;10H,4-7H2,1-3H3;6H,2-5H2,1H3;1H/i4D3;;1D3;
InChIKeyVRWGZLUOHFJAEQ-XTBHNYOPSA-N
MW529.20 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride

tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride (PubChem CID 159441067) has the molecular formula C24H51ClN6O4 and a molecular weight of 529.20 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride
PubChem CID159441067
Molecular FormulaC24H51ClN6O4
Molecular Weight529.20 g/mol
Exact Mass528.40
IUPAC Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cl.[2H]C([2H])([2H])N1CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])N1CCNCC1
InChIInChI=1S/C10H20N2O2.C9H18N2O2.C5H12N2.ClH/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-7-4-2-6-3-5-7;/h5-8H2,1-4H3;10H,4-7H2,1-3H3;6H,2-5H2,1H3;1H/i4D3;;1D3;
InChIKeyVRWGZLUOHFJAEQ-XTBHNYOPSA-N
XLogP1.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-[2-(piperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 19420472
Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;hydrochloride
CID 159790616
Tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 174209702
Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
CID 66735026
CID 66735026
1-(2-(Tert-butoxycarbonylamino)ethyl)-4-aza-1-azonia-bicyclo[2.2.2]octane bromide
CID 67235308
tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 67235309
Tert-butyl 4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperazine-1-carboxylate
CID 67575915
tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate
CID 70833418
DI-Tert-butyl (piperazine-1,4-diylbis(ethane-2,1-diyl))dicarbamate
CID 138454012
2-Methylpropyl piperazine-1-carboxylate;propan-2-yl 4-methylpiperazine-1-carboxylate
CID 144489006

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride?
The IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride (CID 159441067) is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride is CC(C)(C)OC(=O)N1CCNCC1.Cl.[2H]C([2H])([2H])N1CCN(C(=O)OC(C)(C)C)CC1.[2H]C([2H])([2H])N1CCNCC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride?
The InChIKey is VRWGZLUOHFJAEQ-XTBHNYOPSA-N. The full InChI is InChI=1S/C10H20N2O2.C9H18N2O2.C5H12N2.ClH/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-7-4-2-6-3-5-7;/h5-8H2,1-4H3;10H,4-7H2,1-3H3;6H,2-5H2,1H3;1H/i4D3;;1D3;.
What are the key properties of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride?
tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride has a molecular weight of 529.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride is sourced from PubChem (CID 159441067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).