2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane

C9H18N2 — CID 176728634

IUPAC2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane
SMILES[2H]C1NC2([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])C2([2H])[2H]
InChIInChI=1S/C9H18N2/c1-9(2,3)11-6-7-4-8(11)5-10-7/h7-8,10H,4-6H2,1-3H3/i4D2,5D,6D2,7D,8D
InChIKeyFDVWVWGMABVHAS-UHBWWAFZSA-N
MW161.30 g/mol
LogP0.83
Rot. Bonds

About 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane

2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176728634) has the molecular formula C9H18N2 and a molecular weight of 161.30 g/mol. Its IUPAC name is 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176728634
Molecular FormulaC9H18N2
Molecular Weight161.30 g/mol
Exact Mass161.19
IUPAC Name2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane
SMILES[2H]C1NC2([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])C2([2H])[2H]
InChIInChI=1S/C9H18N2/c1-9(2,3)11-6-7-4-8(11)5-10-7/h7-8,10H,4-6H2,1-3H3/i4D2,5D,6D2,7D,8D
InChIKeyFDVWVWGMABVHAS-UHBWWAFZSA-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 ≤ 500161.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane (CID 176728634) is 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane is [2H]C1NC2([2H])C([2H])([2H])N(C(C)(C)C)C1([2H])C2([2H])[2H].
What is the InChIKey of 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FDVWVWGMABVHAS-UHBWWAFZSA-N. The full InChI is InChI=1S/C9H18N2/c1-9(2,3)11-6-7-4-8(11)5-10-7/h7-8,10H,4-6H2,1-3H3/i4D2,5D,6D2,7D,8D.
What are the key properties of 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane?
2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 161.30 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 2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176728634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).