ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate

C20H28BrNO4 — CID 170320773

IUPACethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCOC(=O)CN1[C@@H]2CC[C@H]1CC(OCCOc1cccc(Br)c1C)C2
InChIInChI=1S/C20H28BrNO4/c1-3-24-20(23)13-22-15-7-8-16(22)12-17(11-15)25-9-10-26-19-6-4-5-18(21)14(19)2/h4-6,15-17H,3,7-13H2,1-2H3/t15-,16+,17?
InChIKeyJXOGEQGUWCGFQC-SJPCQFCGSA-N
MW426.35 g/mol
LogP3.71
Rot. Bonds8

About ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate

ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate (PubChem CID 170320773) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate
PubChem CID170320773
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Nameethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCOC(=O)CN1[C@@H]2CC[C@H]1CC(OCCOc1cccc(Br)c1C)C2
InChIInChI=1S/C20H28BrNO4/c1-3-24-20(23)13-22-15-7-8-16(22)12-17(11-15)25-9-10-26-19-6-4-5-18(21)14(19)2/h4-6,15-17H,3,7-13H2,1-2H3/t15-,16+,17?
InChIKeyJXOGEQGUWCGFQC-SJPCQFCGSA-N
XLogP3.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate (CID 170320773) is ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate is CCOC(=O)CN1[C@@H]2CC[C@H]1CC(OCCOc1cccc(Br)c1C)C2.
What is the InChIKey of ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The InChIKey is JXOGEQGUWCGFQC-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-3-24-20(23)13-22-15-7-8-16(22)12-17(11-15)25-9-10-26-19-6-4-5-18(21)14(19)2/h4-6,15-17H,3,7-13H2,1-2H3/t15-,16+,17?.
What are the key properties of ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate?
ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate has a molecular weight of 426.35 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate is sourced from PubChem (CID 170320773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).