methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate

C14H17BrFNO3 — CID 103706697

IUPACmethyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(F)c(Br)c1)C(=O)OC
InChIInChI=1S/C14H17BrFNO3/c1-4-8(2)12(14(19)20-3)17-13(18)9-5-6-11(16)10(15)7-9/h5-8,12H,4H2,1-3H3,(H,17,18)
InChIKeyVJNSSIWWRCFTGR-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate

methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate (PubChem CID 103706697) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
PubChem CID103706697
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Namemethyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(F)c(Br)c1)C(=O)OC
InChIInChI=1S/C14H17BrFNO3/c1-4-8(2)12(14(19)20-3)17-13(18)9-5-6-11(16)10(15)7-9/h5-8,12H,4H2,1-3H3,(H,17,18)
InChIKeyVJNSSIWWRCFTGR-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate 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 (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
CID 159968230
3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
CID 161487993
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
3-bromo-N-[1-(diethylamino)propan-2-yl]-4-fluorobenzamide
CID 113244838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate (CID 103706697) is methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1ccc(F)c(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is VJNSSIWWRCFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-4-8(2)12(14(19)20-3)17-13(18)9-5-6-11(16)10(15)7-9/h5-8,12H,4H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 346.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 103706697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).