methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate

C13H15BrFNO3 — CID 55133439

IUPACmethyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1ccc(Br)c(F)c1)C(C)C
InChIInChI=1S/C13H15BrFNO3/c1-8(2)16(7-12(17)19-3)13(18)9-4-5-10(14)11(15)6-9/h4-6,8H,7H2,1-3H3
InChIKeySTRKXFJRLNGPII-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate

methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate (PubChem CID 55133439) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate
PubChem CID55133439
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1ccc(Br)c(F)c1)C(C)C
InChIInChI=1S/C13H15BrFNO3/c1-8(2)16(7-12(17)19-3)13(18)9-4-5-10(14)11(15)6-9/h4-6,8H,7H2,1-3H3
InChIKeySTRKXFJRLNGPII-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-fluoro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 54942287
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 2-[(4-bromo-3-fluorobenzoyl)amino]acetate
CID 47421773
methyl 2-[(4-amino-3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 104782581
methyl 2-[(1-methyl-2-oxopyridine-4-carbonyl)-propan-2-ylamino]acetate
CID 54941998
ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662
methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
methyl 2-[[3-(difluoromethoxy)benzoyl]-propan-2-ylamino]acetate
CID 60767021
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate (CID 55133439) is methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1ccc(Br)c(F)c1)C(C)C.
What is the InChIKey of methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is STRKXFJRLNGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8(2)16(7-12(17)19-3)13(18)9-4-5-10(14)11(15)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate?
methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 332.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 55133439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).