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

C25H52ClN5O4 — CID 159129720

IUPACtert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cl.[2H]C([2H])([2H])N1CCCCC1.[2H]C([2H])([2H])N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N2O2.C9H18N2O2.C6H13N.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;1-7-5-3-2-4-6-7;/h5-8H2,1-4H3;10H,4-7H2,1-3H3;2-6H2,1H3;1H/i4D3;;1D3;
InChIKeySXXUNWXFSHBOIX-XTBHNYOPSA-N
MW528.21 g/mol
LogP3.52
Rot. Bonds2

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

tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride (PubChem CID 159129720) has the molecular formula C25H52ClN5O4 and a molecular weight of 528.21 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride
PubChem CID159129720
Molecular FormulaC25H52ClN5O4
Molecular Weight528.21 g/mol
Exact Mass527.41
IUPAC Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cl.[2H]C([2H])([2H])N1CCCCC1.[2H]C([2H])([2H])N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N2O2.C9H18N2O2.C6H13N.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;1-7-5-3-2-4-6-7;/h5-8H2,1-4H3;10H,4-7H2,1-3H3;2-6H2,1H3;1H/i4D3;;1D3;
InChIKeySXXUNWXFSHBOIX-XTBHNYOPSA-N
XLogP3.52
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
1,4-Bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]piperazine
CID 18770426
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
(1S,4S)-tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 45789462
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
Tert-butyl 4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pentyl]piperazine-1-carboxylate
CID 57665794
CID 66735026
CID 66735026
Tert-butyl 4-(4-piperazin-1-ylpentan-2-yl)piperazine-1-carboxylate
CID 68402615
{5-[4-(5-Tert-butoxycarbonylamino-pentyl)-piperazin-1-yl]-pentyl}-carbamic acid tert-butyl ester
CID 68676140
tert-butyl (1S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 68771082
Tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 69444582

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride?
The IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride (CID 159129720) is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride is CC(C)(C)OC(=O)N1CCNCC1.Cl.[2H]C([2H])([2H])N1CCCCC1.[2H]C([2H])([2H])N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride?
The InChIKey is SXXUNWXFSHBOIX-XTBHNYOPSA-N. The full InChI is InChI=1S/C10H20N2O2.C9H18N2O2.C6H13N.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;1-7-5-3-2-4-6-7;/h5-8H2,1-4H3;10H,4-7H2,1-3H3;2-6H2,1H3;1H/i4D3;;1D3;.
What are the key properties of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride?
tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperidine;hydrochloride has a molecular weight of 528.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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)piperidine;hydrochloride is sourced from PubChem (CID 159129720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).