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

C13H18N2O3 — CID 61233910

IUPAC2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one
SMILESNC1CC2CCC(C1)N2Cc1cc(=O)c(O)co1
InChIInChI=1S/C13H18N2O3/c14-8-3-9-1-2-10(4-8)15(9)6-11-5-12(16)13(17)7-18-11/h5,7-10,17H,1-4,6,14H2
InChIKeyUZYHRSYXPUDHNN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.80
Rot. Bonds2

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

2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one (PubChem CID 61233910) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one
PubChem CID61233910
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one
SMILESNC1CC2CCC(C1)N2Cc1cc(=O)c(O)co1
InChIInChI=1S/C13H18N2O3/c14-8-3-9-1-2-10(4-8)15(9)6-11-5-12(16)13(17)7-18-11/h5,7-10,17H,1-4,6,14H2
InChIKeyUZYHRSYXPUDHNN-UHFFFAOYSA-N
XLogP0.80
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Aminopiperidin-1-yl)methyl]-5-hydroxypyran-4-one
CID 43556537
5-Hydroxy-2-[[methyl(piperidin-4-yl)amino]methyl]pyran-4-one
CID 43607675
5-Hydroxy-2-[(3-piperidin-1-ylpropylamino)methyl]pyran-4-one
CID 49788915
2-[[Ethyl(piperidin-4-yl)amino]methyl]-5-hydroxypyran-4-one
CID 54923446
5-Hydroxy-2-[[piperidin-4-yl(propyl)amino]methyl]pyran-4-one
CID 54923689
5-Hydroxy-2-[[3-(methylamino)piperidin-1-yl]methyl]pyran-4-one
CID 55086059
2-[[Ethyl(piperidin-3-yl)amino]methyl]-5-hydroxypyran-4-one
CID 55246263
5-Hydroxy-2-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]pyran-4-one
CID 60978556
2-[[8-Azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-5-hydroxypyran-4-one
CID 61230966
2-[[8-Azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-5-hydroxypyran-4-one
CID 61231667
2-[[8-Azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one
CID 61232121
2-[(3-Aminopiperidin-1-yl)methyl]-5-hydroxypyran-4-one
CID 61296877

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one (CID 61233910) is 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one is NC1CC2CCC(C1)N2Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one?
The InChIKey is UZYHRSYXPUDHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-8-3-9-1-2-10(4-8)15(9)6-11-5-12(16)13(17)7-18-11/h5,7-10,17H,1-4,6,14H2.
What are the key properties of 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one?
2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one has a molecular weight of 250.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 61233910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).