(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane

C11H22N2 — CID 122533121

IUPAC(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1C[C@H]2C[C@@H](C1)N2C(C)C
InChIInChI=1S/C11H22N2/c1-8(2)12-6-10-5-11(7-12)13(10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+
InChIKeyDNGBMKDFKGGEME-PHIMTYICSA-N
MW182.31 g/mol
LogP1.56
Rot. Bonds2

About (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane

(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122533121) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122533121
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1C[C@H]2C[C@@H](C1)N2C(C)C
InChIInChI=1S/C11H22N2/c1-8(2)12-6-10-5-11(7-12)13(10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+
InChIKeyDNGBMKDFKGGEME-PHIMTYICSA-N
XLogP1.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 122533121) is (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1C[C@H]2C[C@@H](C1)N2C(C)C.
What is the InChIKey of (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is DNGBMKDFKGGEME-PHIMTYICSA-N. The full InChI is InChI=1S/C11H22N2/c1-8(2)12-6-10-5-11(7-12)13(10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11+.
What are the key properties of (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 182.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122533121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).