methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate

C13H15BrFNO3 — CID 94800835

IUPACmethyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)c1cc(F)ccc1Br)C(=O)OC
InChIInChI=1S/C13H15BrFNO3/c1-4-13(2,12(18)19-3)16-11(17)9-7-8(15)5-6-10(9)14/h5-7H,4H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyGZJQAGDQXITDMV-CYBMUJFWSA-N
MW332.17 g/mol
LogP2.66
Rot. Bonds4

About methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate

methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate (PubChem CID 94800835) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
PubChem CID94800835
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)c1cc(F)ccc1Br)C(=O)OC
InChIInChI=1S/C13H15BrFNO3/c1-4-13(2,12(18)19-3)16-11(17)9-7-8(15)5-6-10(9)14/h5-7H,4H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyGZJQAGDQXITDMV-CYBMUJFWSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947
methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
CID 43423763
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
2-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
CID 94810009
2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 61262982
2-bromo-N-(2,2-dimethylbutyl)-5-fluorobenzamide
CID 103461894
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-2-methylpentanoate
CID 115745717
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate
CID 97226260
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate (CID 94800835) is methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate is CC[C@@](C)(NC(=O)c1cc(F)ccc1Br)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate?
The InChIKey is GZJQAGDQXITDMV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-4-13(2,12(18)19-3)16-11(17)9-7-8(15)5-6-10(9)14/h5-7H,4H2,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate?
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate has a molecular weight of 332.17 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate is sourced from PubChem (CID 94800835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).