tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride

C25H52ClN5O4 — CID 159129722

IUPACtert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride
SMILESCl.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C)C1([2H])[2H].[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
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/i5D2,6D2,7D2,8D2;4D2,5D2,6D2,7D2;3D2,4D2,5D2,6D2;
InChIKeySXXUNWXFSHBOIX-PKQSGCNQSA-N
MW546.32 g/mol
LogP3.52
Rot. Bonds

About tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride

tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride (PubChem CID 159129722) has the molecular formula C25H52ClN5O4 and a molecular weight of 546.32 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride
PubChem CID159129722
Molecular FormulaC25H52ClN5O4
Molecular Weight546.32 g/mol
Exact Mass545.52
IUPAC Nametert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride
SMILESCl.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C)C1([2H])[2H].[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
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/i5D2,6D2,7D2,8D2;4D2,5D2,6D2,7D2;3D2,4D2,5D2,6D2;
InChIKeySXXUNWXFSHBOIX-PKQSGCNQSA-N
XLogP3.52
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride?
The IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride (CID 159129722) is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride.
What is the SMILES notation for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride?
The canonical SMILES for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride is Cl.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C)C1([2H])[2H].[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].
What is the InChIKey of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride?
The InChIKey is SXXUNWXFSHBOIX-PKQSGCNQSA-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/i5D2,6D2,7D2,8D2;4D2,5D2,6D2,7D2;3D2,4D2,5D2,6D2;.
What are the key properties of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride?
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride has a molecular weight of 546.32 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuterio-1-methylpiperidine;hydrochloride is sourced from PubChem (CID 159129722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).