methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate

C11H12BrNO3 — CID 115174358

IUPACmethyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)6-10(14)13-7-8-3-2-4-9(12)5-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyGNPPODIZYLCINN-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.63
Rot. Bonds4

About methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate

methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate (PubChem CID 115174358) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
PubChem CID115174358
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)6-10(14)13-7-8-3-2-4-9(12)5-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyGNPPODIZYLCINN-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-bromophenyl)methylamino]-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

N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
2-[2-[(3-bromophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 7357757
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822
2-amino-N-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]acetamide
CID 61401625
N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287243

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate (CID 115174358) is methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate is COC(=O)CC(=O)NCc1cccc(Br)c1.
What is the InChIKey of methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate?
The InChIKey is GNPPODIZYLCINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-11(15)6-10(14)13-7-8-3-2-4-9(12)5-8/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate?
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate has a molecular weight of 286.12 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 115174358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).