tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate

C9H18N2O2 — CID 45038414

IUPACtert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2
InChIKeyCWXPZXBSDSIRCS-DUSUNJSHSA-N
MW194.30 g/mol
LogP0.83
Rot. Bonds

About tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate

tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate (PubChem CID 45038414) has the molecular formula C9H18N2O2 and a molecular weight of 194.30 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
PubChem CID45038414
Molecular FormulaC9H18N2O2
Molecular Weight194.30 g/mol
Exact Mass194.19
IUPAC Nametert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2
InChIKeyCWXPZXBSDSIRCS-DUSUNJSHSA-N
XLogP0.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate (CID 45038414) is tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate is [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-octadeuteriopiperazine-1-carboxylate?
The InChIKey is CWXPZXBSDSIRCS-DUSUNJSHSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4D2,5D2,6D2,7D2.
What are the key properties of tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate has a molecular weight of 194.30 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate is sourced from PubChem (CID 45038414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).