(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one

C9H15NO — CID 98070002

IUPAC(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one
SMILESCCCN1C[C@H]2C[C@H](C1)C2=O
InChIInChI=1S/C9H15NO/c1-2-3-10-5-7-4-8(6-10)9(7)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyJATKVVIVPZRGPH-HTQZYQBOSA-N
MW153.22 g/mol
LogP0.92
Rot. Bonds2

About (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one

(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one (PubChem CID 98070002) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one
PubChem CID98070002
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one
SMILESCCCN1C[C@H]2C[C@H](C1)C2=O
InChIInChI=1S/C9H15NO/c1-2-3-10-5-7-4-8(6-10)9(7)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyJATKVVIVPZRGPH-HTQZYQBOSA-N
XLogP0.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one (CID 98070002) is (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one is CCCN1C[C@H]2C[C@H](C1)C2=O.
What is the InChIKey of (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one?
The InChIKey is JATKVVIVPZRGPH-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-3-10-5-7-4-8(6-10)9(7)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one?
(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one has a molecular weight of 153.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 98070002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).