2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one

C15H22N2O3 — CID 61230966

IUPAC2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCCN(Cc1cc(=O)c(O)co1)C1CC2CCC(C1)N2
InChIInChI=1S/C15H22N2O3/c1-2-17(8-13-7-14(18)15(19)9-20-13)12-5-10-3-4-11(6-12)16-10/h7,9-12,16,19H,2-6,8H2,1H3
InChIKeyQJDJPWXYBZPDPF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.45
Rot. Bonds4

About 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one

2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 61230966) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID61230966
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCCN(Cc1cc(=O)c(O)co1)C1CC2CCC(C1)N2
InChIInChI=1S/C15H22N2O3/c1-2-17(8-13-7-14(18)15(19)9-20-13)12-5-10-3-4-11(6-12)16-10/h7,9-12,16,19H,2-6,8H2,1H3
InChIKeyQJDJPWXYBZPDPF-UHFFFAOYSA-N
XLogP1.45
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one (CID 61230966) is 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one is CCN(Cc1cc(=O)c(O)co1)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is QJDJPWXYBZPDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-17(8-13-7-14(18)15(19)9-20-13)12-5-10-3-4-11(6-12)16-10/h7,9-12,16,19H,2-6,8H2,1H3.
What are the key properties of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 278.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 61230966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).