methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate

C13H16BrFN2O3 — CID 62816474

IUPACmethyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-17(5-3-4-12(18)20-2)13(19)8-6-11(16)10(15)7-9(8)14/h6-7H,3-5,16H2,1-2H3
InChIKeyGTNZPAYXAOLWTQ-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate

methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate (PubChem CID 62816474) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
PubChem CID62816474
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Namemethyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-17(5-3-4-12(18)20-2)13(19)8-6-11(16)10(15)7-9(8)14/h6-7H,3-5,16H2,1-2H3
InChIKeyGTNZPAYXAOLWTQ-UHFFFAOYSA-N
XLogP2.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
5-amino-2-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62815101
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
CID 75426660
5-amino-N-[3-(dimethylamino)propyl]-2,4-difluoro-N-methylbenzamide
CID 63693725
5-amino-N-butyl-2,4-difluoro-N-methylbenzamide
CID 61091185
5-amino-2-bromo-N-ethyl-4-fluorobenzamide
CID 62831065
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
5-amino-2,4-difluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107197364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate (CID 62816474) is methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate?
The InChIKey is GTNZPAYXAOLWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-17(5-3-4-12(18)20-2)13(19)8-6-11(16)10(15)7-9(8)14/h6-7H,3-5,16H2,1-2H3.
What are the key properties of methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate?
methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate has a molecular weight of 347.18 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate is sourced from PubChem (CID 62816474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).