1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone

C14H24N2O2 — CID 50976492

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H24N2O2/c17-14(9-11-4-7-18-8-5-11)16-12-1-2-13(16)10-15-6-3-12/h11-13,15H,1-10H2/t12-,13+/m1/s1
InChIKeyUXEVRYKPZNCKDB-OLZOCXBDSA-N
MW252.36 g/mol
LogP1.16
Rot. Bonds2

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone (PubChem CID 50976492) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone
PubChem CID50976492
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H24N2O2/c17-14(9-11-4-7-18-8-5-11)16-12-1-2-13(16)10-15-6-3-12/h11-13,15H,1-10H2/t12-,13+/m1/s1
InChIKeyUXEVRYKPZNCKDB-OLZOCXBDSA-N
XLogP1.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone (CID 50976492) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is UXEVRYKPZNCKDB-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N2O2/c17-14(9-11-4-7-18-8-5-11)16-12-1-2-13(16)10-15-6-3-12/h11-13,15H,1-10H2/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 252.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 50976492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).