3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone

C10H16N2O — CID 89273626

IUPAC3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIInChI=1S/C10H16N2O/c1-6-2-9(6)10(13)12-4-7-3-8(5-12)11-7/h6-9,11H,2-5H2,1H3/t6-,7?,8?,9+/m1/s1
InChIKeyINYNWEUTASDACG-KHONBHQKSA-N
MW180.25 g/mol
LogP0.22
Rot. Bonds1

About 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone

3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone (PubChem CID 89273626) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone
PubChem CID89273626
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIInChI=1S/C10H16N2O/c1-6-2-9(6)10(13)12-4-7-3-8(5-12)11-7/h6-9,11H,2-5H2,1H3/t6-,7?,8?,9+/m1/s1
InChIKeyINYNWEUTASDACG-KHONBHQKSA-N
XLogP0.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone (CID 89273626) is 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone is C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone?
The InChIKey is INYNWEUTASDACG-KHONBHQKSA-N. The full InChI is InChI=1S/C10H16N2O/c1-6-2-9(6)10(13)12-4-7-3-8(5-12)11-7/h6-9,11H,2-5H2,1H3/t6-,7?,8?,9+/m1/s1.
What are the key properties of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone?
3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone has a molecular weight of 180.25 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 89273626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).