methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate

C14H17BrFNO3 — CID 43423763

IUPACmethyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1ccc(F)cc1Br)C(=O)OC
InChIInChI=1S/C14H17BrFNO3/c1-4-7-14(2,13(19)20-3)17-12(18)10-6-5-9(16)8-11(10)15/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyFCERZLXVBOKEBV-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate

methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate (PubChem CID 43423763) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
PubChem CID43423763
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Namemethyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1ccc(F)cc1Br)C(=O)OC
InChIInChI=1S/C14H17BrFNO3/c1-4-7-14(2,13(19)20-3)17-12(18)10-6-5-9(16)8-11(10)15/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyFCERZLXVBOKEBV-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-2-methylpentanoate
CID 115745717
2-bromo-4-fluoro-N-(2-methylpentan-2-yl)benzamide
CID 115598469
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198
2-bromo-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 113343240
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
CID 107973836
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-4-fluorobenzamide
CID 104579471
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
CID 119570474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate (CID 43423763) is methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate is CCCC(C)(NC(=O)c1ccc(F)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate?
The InChIKey is FCERZLXVBOKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-4-7-14(2,13(19)20-3)17-12(18)10-6-5-9(16)8-11(10)15/h5-6,8H,4,7H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate?
methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate has a molecular weight of 346.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate is sourced from PubChem (CID 43423763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).