tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate

C17H31NO3 — CID 90956508

IUPACtert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate
SMILESCN1CC2CCCC(C1)C2CCOCC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-17(2,3)21-16(19)12-20-9-8-15-13-6-5-7-14(15)11-18(4)10-13/h13-15H,5-12H2,1-4H3
InChIKeyOUMLCSTUTBLIRC-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate

tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate (PubChem CID 90956508) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate
PubChem CID90956508
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate
SMILESCN1CC2CCCC(C1)C2CCOCC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-17(2,3)21-16(19)12-20-9-8-15-13-6-5-7-14(15)11-18(4)10-13/h13-15H,5-12H2,1-4H3
InChIKeyOUMLCSTUTBLIRC-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate with MolForge

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Related Compounds

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CID 71057140
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tert-butyl 2-(cyclopentylmethoxy)acetate
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tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
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tert-butyl 2-(2-chloroethoxy)acetate
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tert-butyl 2-[3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperazin-1-yl]propoxy]acetate
CID 135216756
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 129012181
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate (CID 90956508) is tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate is CN1CC2CCCC(C1)C2CCOCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate?
The InChIKey is OUMLCSTUTBLIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-17(2,3)21-16(19)12-20-9-8-15-13-6-5-7-14(15)11-18(4)10-13/h13-15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate?
tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate has a molecular weight of 297.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]acetate is sourced from PubChem (CID 90956508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).