ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate

C19H28BrNO3 — CID 170529754

IUPACethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](CCCOc2cccc(Br)c2C)C1
InChIInChI=1S/C19H28BrNO3/c1-3-23-19(22)14-21-11-5-7-16(13-21)8-6-12-24-18-10-4-9-17(20)15(18)2/h4,9-10,16H,3,5-8,11-14H2,1-2H3/t16-/m0/s1
InChIKeyKQDGHYZXXQIWMW-INIZCTEOSA-N
MW398.34 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate

ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate (PubChem CID 170529754) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
PubChem CID170529754
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](CCCOc2cccc(Br)c2C)C1
InChIInChI=1S/C19H28BrNO3/c1-3-23-19(22)14-21-11-5-7-16(13-21)8-6-12-24-18-10-4-9-17(20)15(18)2/h4,9-10,16H,3,5-8,11-14H2,1-2H3/t16-/m0/s1
InChIKeyKQDGHYZXXQIWMW-INIZCTEOSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.19
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-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
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 2-[3-(2-hydroxyethyl)piperidin-1-yl]acetate
CID 62356988
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039
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
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
ethyl 2-(3-propylpyrrolidin-1-yl)acetate
CID 115667565
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
CID 134282650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate (CID 170529754) is ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H](CCCOc2cccc(Br)c2C)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?
The InChIKey is KQDGHYZXXQIWMW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28BrNO3/c1-3-23-19(22)14-21-11-5-7-16(13-21)8-6-12-24-18-10-4-9-17(20)15(18)2/h4,9-10,16H,3,5-8,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate?
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate has a molecular weight of 398.34 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-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate is sourced from PubChem (CID 170529754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).