methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate

C13H15BrFNO3 — CID 103707468

IUPACmethyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO3/c1-8(13(18)19-3)7-16(2)12(17)9-4-5-11(15)10(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyOELIQMSRGMHMSW-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate

methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate (PubChem CID 103707468) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
PubChem CID103707468
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO3/c1-8(13(18)19-3)7-16(2)12(17)9-4-5-11(15)10(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyOELIQMSRGMHMSW-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide
CID 107956485
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657
methyl 3-[(3-bromo-5-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008265
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
3-bromo-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 103706992
methyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 66463709
methyl 3-[(4-amino-3-methoxybenzoyl)-methylamino]-2-methylpropanoate
CID 104782621
methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate
CID 82815569
methyl 3-[(3,5-dimethylbenzoyl)-methylamino]-2-methylpropanoate
CID 55007974
methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-fluoro-N-methylbenzamide
CID 107951195
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate (CID 103707468) is methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate?
The InChIKey is OELIQMSRGMHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8(13(18)19-3)7-16(2)12(17)9-4-5-11(15)10(14)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate?
methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate has a molecular weight of 332.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 103707468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).