ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate

C20H29NO3 — CID 18670369

IUPACethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2C3CCCC2CN(C)C3)cc1
InChIInChI=1S/C20H29NO3/c1-3-23-20(22)15-7-9-18(10-8-15)24-12-11-19-16-5-4-6-17(19)14-21(2)13-16/h7-10,16-17,19H,3-6,11-14H2,1-2H3
InChIKeyBLGDRPJYPNOEBX-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.61
Rot. Bonds6

About ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate

ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate (PubChem CID 18670369) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
PubChem CID18670369
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2C3CCCC2CN(C)C3)cc1
InChIInChI=1S/C20H29NO3/c1-3-23-20(22)15-7-9-18(10-8-15)24-12-11-19-16-5-4-6-17(19)14-21(2)13-16/h7-10,16-17,19H,3-6,11-14H2,1-2H3
InChIKeyBLGDRPJYPNOEBX-UHFFFAOYSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate with MolForge

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Related Compounds

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ethyl 4-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoate
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4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
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CID 10424937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate (CID 18670369) is ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate is CCOC(=O)c1ccc(OCCC2C3CCCC2CN(C)C3)cc1.
What is the InChIKey of ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate?
The InChIKey is BLGDRPJYPNOEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-23-20(22)15-7-9-18(10-8-15)24-12-11-19-16-5-4-6-17(19)14-21(2)13-16/h7-10,16-17,19H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate?
ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate has a molecular weight of 331.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate is sourced from PubChem (CID 18670369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).