methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate

C17H23NO3 — CID 56707678

IUPACmethyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1OC12CCCN(CC1)C2
InChIInChI=1S/C17H23NO3/c1-20-16(19)8-7-14-5-2-3-6-15(14)21-17-9-4-11-18(13-17)12-10-17/h2-3,5-6H,4,7-13H2,1H3
InChIKeyXAPAOVMVRPRCNW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate

methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate (PubChem CID 56707678) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate
PubChem CID56707678
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1OC12CCCN(CC1)C2
InChIInChI=1S/C17H23NO3/c1-20-16(19)8-7-14-5-2-3-6-15(14)21-17-9-4-11-18(13-17)12-10-17/h2-3,5-6H,4,7-13H2,1H3
InChIKeyXAPAOVMVRPRCNW-UHFFFAOYSA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate (CID 56707678) is methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate is COC(=O)CCc1ccccc1OC12CCCN(CC1)C2.
What is the InChIKey of methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate?
The InChIKey is XAPAOVMVRPRCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-16(19)8-7-14-5-2-3-6-15(14)21-17-9-4-11-18(13-17)12-10-17/h2-3,5-6H,4,7-13H2,1H3.
What are the key properties of methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate?
methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate has a molecular weight of 289.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]propanoate is sourced from PubChem (CID 56707678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).