ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

C16H19BrFNO5 — CID 178130021

IUPACethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)N[C@H](CC(=O)OCC)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H19BrFNO5/c1-3-23-15(21)8-13(10-5-6-11(17)12(18)7-10)19-14(20)9-16(22)24-4-2/h5-7,13H,3-4,8-9H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyMQQJRLXXZVHYNN-CYBMUJFWSA-N
MW404.23 g/mol
LogP2.65
Rot. Bonds8

About ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (PubChem CID 178130021) has the molecular formula C16H19BrFNO5 and a molecular weight of 404.23 g/mol. Its IUPAC name is ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
PubChem CID178130021
Molecular FormulaC16H19BrFNO5
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC Nameethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)N[C@H](CC(=O)OCC)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H19BrFNO5/c1-3-23-15(21)8-13(10-5-6-11(17)12(18)7-10)19-14(20)9-16(22)24-4-2/h5-7,13H,3-4,8-9H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyMQQJRLXXZVHYNN-CYBMUJFWSA-N
XLogP2.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81436558
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
CID 163413081
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The IUPAC name of ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (CID 178130021) is ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The canonical SMILES for ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is CCOC(=O)CC(=O)N[C@H](CC(=O)OCC)c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The InChIKey is MQQJRLXXZVHYNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19BrFNO5/c1-3-23-15(21)8-13(10-5-6-11(17)12(18)7-10)19-14(20)9-16(22)24-4-2/h5-7,13H,3-4,8-9H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate has a molecular weight of 404.23 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is sourced from PubChem (CID 178130021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).