ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate

C20H28BrNO3 — CID 170321866

IUPACethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
SMILESCCOC(=O)CN1CC2(CC(CCCOc3cccc(Br)c3C)C2)C1
InChIInChI=1S/C20H28BrNO3/c1-3-24-19(23)12-22-13-20(14-22)10-16(11-20)6-5-9-25-18-8-4-7-17(21)15(18)2/h4,7-8,16H,3,5-6,9-14H2,1-2H3
InChIKeyGHXSJSOLPXDCLZ-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate

ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate (PubChem CID 170321866) has the molecular formula C20H28BrNO3 and a molecular weight of 410.35 g/mol. Its IUPAC name is ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
PubChem CID170321866
Molecular FormulaC20H28BrNO3
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Nameethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
SMILESCCOC(=O)CN1CC2(CC(CCCOc3cccc(Br)c3C)C2)C1
InChIInChI=1S/C20H28BrNO3/c1-3-24-19(23)12-22-13-20(14-22)10-16(11-20)6-5-9-25-18-8-4-7-17(21)15(18)2/h4,7-8,16H,3,5-6,9-14H2,1-2H3
InChIKeyGHXSJSOLPXDCLZ-UHFFFAOYSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate
CID 170321453
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
CID 170321921
ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 170320773
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate
CID 170322386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate (CID 170321866) is ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate is CCOC(=O)CN1CC2(CC(CCCOc3cccc(Br)c3C)C2)C1.
What is the InChIKey of ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate?
The InChIKey is GHXSJSOLPXDCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO3/c1-3-24-19(23)12-22-13-20(14-22)10-16(11-20)6-5-9-25-18-8-4-7-17(21)15(18)2/h4,7-8,16H,3,5-6,9-14H2,1-2H3.
What are the key properties of ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate?
ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate has a molecular weight of 410.35 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate is sourced from PubChem (CID 170321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).