ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate

C17H26FNO4 — CID 88585554

IUPACethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate
SMILESCCOOCC(CN(C)CCC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C17H26FNO4/c1-4-21-17(20)10-11-19(3)12-15(13-23-22-5-2)14-6-8-16(18)9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyDTBTWUNEEGHLCV-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.76
Rot. Bonds11

About ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate

ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate (PubChem CID 88585554) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate
PubChem CID88585554
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Nameethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate
SMILESCCOOCC(CN(C)CCC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C17H26FNO4/c1-4-21-17(20)10-11-19(3)12-15(13-23-22-5-2)14-6-8-16(18)9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyDTBTWUNEEGHLCV-UHFFFAOYSA-N
XLogP2.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-ethylperoxy-2-(4-fluorophenyl)propan-1-amine
CID 88585550
ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl 4-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 60795014
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
CID 11437511
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate (CID 88585554) is ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate is CCOOCC(CN(C)CCC(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate?
The InChIKey is DTBTWUNEEGHLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-4-21-17(20)10-11-19(3)12-15(13-23-22-5-2)14-6-8-16(18)9-7-14/h6-9,15H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate?
ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate has a molecular weight of 327.40 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-ethylperoxy-2-(4-fluorophenyl)propyl]-methylamino]propanoate is sourced from PubChem (CID 88585554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).