8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one

C12H19NO3 — CID 62739623

IUPAC8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CC1COCCO1
InChIInChI=1S/C12H19NO3/c14-11-5-9-1-2-10(6-11)13(9)7-12-8-15-3-4-16-12/h9-10,12H,1-8H2
InChIKeyQKRUSNSDIZPWLP-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.60
Rot. Bonds2

About 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one

8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62739623) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62739623
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CC1COCCO1
InChIInChI=1S/C12H19NO3/c14-11-5-9-1-2-10(6-11)13(9)7-12-8-15-3-4-16-12/h9-10,12H,1-8H2
InChIKeyQKRUSNSDIZPWLP-UHFFFAOYSA-N
XLogP0.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one (CID 62739623) is 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2CC1COCCO1.
What is the InChIKey of 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is QKRUSNSDIZPWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-11-5-9-1-2-10(6-11)13(9)7-12-8-15-3-4-16-12/h9-10,12H,1-8H2.
What are the key properties of 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 225.29 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dioxan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62739623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).