(1R,5R)-3,6-diazabicyclo[3.1.1]heptane

C5H10N2 — CID 98125649

IUPAC(1R,5R)-3,6-diazabicyclo[3.1.1]heptane
SMILESC1NC[C@H]2C[C@H]1N2
InChIInChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2/t4-,5-/m1/s1
InChIKeyYVHBSYTYLQYTOU-RFZPGFLSSA-N
MW98.15 g/mol
LogP-0.68
Rot. Bonds

About (1R,5R)-3,6-diazabicyclo[3.1.1]heptane

(1R,5R)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 98125649) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is (1R,5R)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5R)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID98125649
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name(1R,5R)-3,6-diazabicyclo[3.1.1]heptane
SMILESC1NC[C@H]2C[C@H]1N2
InChIInChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2/t4-,5-/m1/s1
InChIKeyYVHBSYTYLQYTOU-RFZPGFLSSA-N
XLogP-0.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Azetidin-1-yl)piperidine
CID 53414697
3-Methyl-3,6-diazabicyclo(3.1.1)heptane dihydrochloride
CID 131698274
6-Methyl-3,6-diazabicyclo(3.1.1)heptane dihydrochloride
CID 137347634
1,3'-Bipiperidine
CID 21278309
3,6-Diazabicyclo[3.1.1]heptane
CID 20581047
1-(Azetidin-3-yl)piperidine
CID 19391152
3-Methyl-3,6-diazabicyclo[3.1.1]heptane
CID 21138914
6-Methyl-3,6-diazabicyclo[3.1.1]heptane
CID 21138917
6-(2,2,2-Trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 165016614
1-Fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane
CID 166102695
1-Fluoro-3,6-diazabicyclo[3.1.1]heptane
CID 166102696
3-(2,2,2-Trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 169176353

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5R)-3,6-diazabicyclo[3.1.1]heptane (CID 98125649) is (1R,5R)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5R)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5R)-3,6-diazabicyclo[3.1.1]heptane is C1NC[C@H]2C[C@H]1N2.
What is the InChIKey of (1R,5R)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is YVHBSYTYLQYTOU-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2/t4-,5-/m1/s1.
What are the key properties of (1R,5R)-3,6-diazabicyclo[3.1.1]heptane?
(1R,5R)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 98.15 g/mol, XLogP of -0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 98125649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).