ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate

C13H16BrNO3 — CID 68866417

IUPACethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)8-12(16)15-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyJIWDHDGEKAAAQI-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate

ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate (PubChem CID 68866417) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
PubChem CID68866417
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)8-12(16)15-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyJIWDHDGEKAAAQI-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
CID 99990591
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-ethoxyphenoxy)acetamide
CID 9218863
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 166098925
N-[1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60646828
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 81359750
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate (CID 68866417) is ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate?
The InChIKey is JIWDHDGEKAAAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-13(17)8-12(16)15-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate?
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate has a molecular weight of 314.18 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate is sourced from PubChem (CID 68866417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).