methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate

C13H15F2NO3 — CID 43406016

IUPACmethyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C13H15F2NO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,1-3H3,(H,16,17)
InChIKeyMWMMAEDUZIZJGX-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate

methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 43406016) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID43406016
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C13H15F2NO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,1-3H3,(H,16,17)
InChIKeyMWMMAEDUZIZJGX-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
CID 47337377
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
3,5-difluoro-N-(3-methylbutan-2-yl)benzamide
CID 78795162
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate (CID 43406016) is methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(F)cc(F)c1)C(C)C.
What is the InChIKey of methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is MWMMAEDUZIZJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-9(14)6-10(15)5-8/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 271.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43406016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).