methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate

C11H12BrNO4 — CID 170359273

IUPACmethyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C(Br)C(N)=O)cc1OC
InChIInChI=1S/C11H12BrNO4/c1-16-8-5-6(9(12)10(13)14)3-4-7(8)11(15)17-2/h3-5,9H,1-2H3,(H2,13,14)
InChIKeyQTPFQDWHCBLJNV-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate

methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate (PubChem CID 170359273) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate
PubChem CID170359273
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C(Br)C(N)=O)cc1OC
InChIInChI=1S/C11H12BrNO4/c1-16-8-5-6(9(12)10(13)14)3-4-7(8)11(15)17-2/h3-5,9H,1-2H3,(H2,13,14)
InChIKeyQTPFQDWHCBLJNV-UHFFFAOYSA-N
XLogP1.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate 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

methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
methyl 4-[(1R)-1-hydroxy-2-methoxyethyl]-2-methoxybenzoate
CID 135189064
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
CID 117064548
CID 171840730
CID 171840730
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 5-(1-bromo-2-oxopropyl)-2-methylbenzoate
CID 131324799
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
2-amino-1-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-one
CID 116915369
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate?
The IUPAC name of methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate (CID 170359273) is methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate?
The canonical SMILES for methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate is COC(=O)c1ccc(C(Br)C(N)=O)cc1OC.
What is the InChIKey of methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate?
The InChIKey is QTPFQDWHCBLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-16-8-5-6(9(12)10(13)14)3-4-7(8)11(15)17-2/h3-5,9H,1-2H3,(H2,13,14).
What are the key properties of methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate?
methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate has a molecular weight of 302.12 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate is sourced from PubChem (CID 170359273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).