6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane

C9H18N2 — CID 176728426

IUPAC6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane
SMILES[2H]C1([2H])NC([2H])([2H])C2([2H])N(C(C)(C)C)C1([2H])C2([2H])[2H]
InChIInChI=1S/C9H18N2/c1-9(2,3)11-7-4-8(11)6-10-5-7/h7-8,10H,4-6H2,1-3H3/i4D2,5D2,6D2,7D,8D
InChIKeyJPFHDYRTRAUQEL-GKKZLPEMSA-N
MW162.31 g/mol
LogP0.83
Rot. Bonds

About 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane

6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176728426) has the molecular formula C9H18N2 and a molecular weight of 162.31 g/mol. Its IUPAC name is 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176728426
Molecular FormulaC9H18N2
Molecular Weight162.31 g/mol
Exact Mass162.20
IUPAC Name6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane
SMILES[2H]C1([2H])NC([2H])([2H])C2([2H])N(C(C)(C)C)C1([2H])C2([2H])[2H]
InChIInChI=1S/C9H18N2/c1-9(2,3)11-7-4-8(11)6-10-5-7/h7-8,10H,4-6H2,1-3H3/i4D2,5D2,6D2,7D,8D
InChIKeyJPFHDYRTRAUQEL-GKKZLPEMSA-N
XLogP0.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane 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

2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane
CID 176728634
(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane
CID 176728440
1,4-ditert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 172546515
2,3-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 146177033
3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane
CID 176728519
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773
CID 6398001
CID 6398001
1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine
CID 90134220
1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-c]pyrazole
CID 129157843
1,4-ditert-butyl-2,2,3-trideuteriopiperidine
CID 176728380
1-tert-butyl-2,3,4,5-tetradeuteriopyrrolidine
CID 140872195
(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615808

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane (CID 176728426) is 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane is [2H]C1([2H])NC([2H])([2H])C2([2H])N(C(C)(C)C)C1([2H])C2([2H])[2H].
What is the InChIKey of 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is JPFHDYRTRAUQEL-GKKZLPEMSA-N. The full InChI is InChI=1S/C9H18N2/c1-9(2,3)11-7-4-8(11)6-10-5-7/h7-8,10H,4-6H2,1-3H3/i4D2,5D2,6D2,7D,8D.
What are the key properties of 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane?
6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 162.31 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176728426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).