ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate

C20H30BrNO3 — CID 170312873

IUPACethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](CCCCOc2cccc(Br)c2C)C1
InChIInChI=1S/C20H30BrNO3/c1-3-24-20(23)15-22-12-7-9-17(14-22)8-4-5-13-25-19-11-6-10-18(21)16(19)2/h6,10-11,17H,3-5,7-9,12-15H2,1-2H3/t17-/m1/s1
InChIKeyRJLBCWZILJSNGB-QGZVFWFLSA-N
MW412.37 g/mol
LogP4.58
Rot. Bonds9

About ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate

ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate (PubChem CID 170312873) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
PubChem CID170312873
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Nameethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](CCCCOc2cccc(Br)c2C)C1
InChIInChI=1S/C20H30BrNO3/c1-3-24-20(23)15-22-12-7-9-17(14-22)8-4-5-13-25-19-11-6-10-18(21)16(19)2/h6,10-11,17H,3-5,7-9,12-15H2,1-2H3/t17-/m1/s1
InChIKeyRJLBCWZILJSNGB-QGZVFWFLSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754
ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
CID 170321866
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
ethyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]acetate
CID 62356988
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
CID 134282650
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
ethyl 2-(3-propylpyrrolidin-1-yl)acetate
CID 115667565
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate (CID 170312873) is ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H](CCCCOc2cccc(Br)c2C)C1.
What is the InChIKey of ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate?
The InChIKey is RJLBCWZILJSNGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30BrNO3/c1-3-24-20(23)15-22-12-7-9-17(14-22)8-4-5-13-25-19-11-6-10-18(21)16(19)2/h6,10-11,17H,3-5,7-9,12-15H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate?
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate has a molecular weight of 412.37 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate is sourced from PubChem (CID 170312873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).