methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate

C13H15BrFNO3 — CID 115188007

IUPACmethyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
SMILESCOC(=O)C(C(=O)Nc1cc(Br)ccc1F)C(C)C
InChIInChI=1S/C13H15BrFNO3/c1-7(2)11(13(18)19-3)12(17)16-10-6-8(14)4-5-9(10)15/h4-7,11H,1-3H3,(H,16,17)
InChIKeyFCRCNLRZIFMKPR-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate

methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate (PubChem CID 115188007) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
PubChem CID115188007
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
SMILESCOC(=O)C(C(=O)Nc1cc(Br)ccc1F)C(C)C
InChIInChI=1S/C13H15BrFNO3/c1-7(2)11(13(18)19-3)12(17)16-10-6-8(14)4-5-9(10)15/h4-7,11H,1-3H3,(H,16,17)
InChIKeyFCRCNLRZIFMKPR-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(5-bromo-2-fluorophenyl)-3-methoxypropanamide
CID 81082239
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
2-amino-N-(5-bromo-2-fluorophenyl)butanamide
CID 43649633
2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid
CID 115179141
N-(5-bromo-2-fluorophenyl)-N'-methoxyoxamide
CID 99636400
3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
CID 64895277
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
2-(4-bromophenoxy)-N-(2,5-difluorophenyl)propanamide
CID 18084146

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate (CID 115188007) is methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate is COC(=O)C(C(=O)Nc1cc(Br)ccc1F)C(C)C.
What is the InChIKey of methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate?
The InChIKey is FCRCNLRZIFMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-7(2)11(13(18)19-3)12(17)16-10-6-8(14)4-5-9(10)15/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate?
methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate has a molecular weight of 332.17 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate is sourced from PubChem (CID 115188007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).