ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate

C20H28BrNO3 — CID 170321453

IUPACethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate
SMILESCCOC(=O)CN1CCC2(CC1)CC2CCOc1cccc(Br)c1C
InChIInChI=1S/C20H28BrNO3/c1-3-24-19(23)14-22-10-8-20(9-11-22)13-16(20)7-12-25-18-6-4-5-17(21)15(18)2/h4-6,16H,3,7-14H2,1-2H3
InChIKeyZUOQVQPKUGKKFP-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.19
Rot. Bonds7

About ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate

ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate (PubChem CID 170321453) has the molecular formula C20H28BrNO3 and a molecular weight of 410.35 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate
PubChem CID170321453
Molecular FormulaC20H28BrNO3
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Nameethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate
SMILESCCOC(=O)CN1CCC2(CC1)CC2CCOc1cccc(Br)c1C
InChIInChI=1S/C20H28BrNO3/c1-3-24-19(23)14-22-10-8-20(9-11-22)13-16(20)7-12-25-18-6-4-5-17(21)15(18)2/h4-6,16H,3,7-14H2,1-2H3
InChIKeyZUOQVQPKUGKKFP-UHFFFAOYSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
CID 170321866
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
CID 170321921
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 170320773
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039
3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
CID 176886908
ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate
CID 170322386
3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
CID 176655855
4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine
CID 170312931
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate (CID 170321453) is ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate is CCOC(=O)CN1CCC2(CC1)CC2CCOc1cccc(Br)c1C.
What is the InChIKey of ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate?
The InChIKey is ZUOQVQPKUGKKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO3/c1-3-24-19(23)14-22-10-8-20(9-11-22)13-16(20)7-12-25-18-6-4-5-17(21)15(18)2/h4-6,16H,3,7-14H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate?
ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate has a molecular weight of 410.35 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3-bromo-2-methylphenoxy)ethyl]-6-azaspiro[2.5]octan-6-yl]acetate is sourced from PubChem (CID 170321453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).