3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

C17H23NO3 — CID 171963062

IUPAC3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN1C2CCC1CC(O)(c1ccc(C3OCCO3)cc1)C2
InChIInChI=1S/C17H23NO3/c1-18-14-6-7-15(18)11-17(19,10-14)13-4-2-12(3-5-13)16-20-8-9-21-16/h2-5,14-16,19H,6-11H2,1H3
InChIKeyQMGILDKJCODKCI-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.18
Rot. Bonds2

About 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171963062) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171963062
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN1C2CCC1CC(O)(c1ccc(C3OCCO3)cc1)C2
InChIInChI=1S/C17H23NO3/c1-18-14-6-7-15(18)11-17(19,10-14)13-4-2-12(3-5-13)16-20-8-9-21-16/h2-5,14-16,19H,6-11H2,1H3
InChIKeyQMGILDKJCODKCI-UHFFFAOYSA-N
XLogP2.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 171963062) is 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is CN1C2CCC1CC(O)(c1ccc(C3OCCO3)cc1)C2.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is QMGILDKJCODKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-14-6-7-15(18)11-17(19,10-14)13-4-2-12(3-5-13)16-20-8-9-21-16/h2-5,14-16,19H,6-11H2,1H3.
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol?
3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 289.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).