methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate

C11H12F2N2O3 — CID 79773010

IUPACmethyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C11H12F2N2O3/c1-15(5-8(16)18-2)11(17)9-6(12)3-4-7(14)10(9)13/h3-4H,5,14H2,1-2H3
InChIKeyIBPWXVSGRNBYJD-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate

methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate (PubChem CID 79773010) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate
PubChem CID79773010
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Namemethyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C11H12F2N2O3/c1-15(5-8(16)18-2)11(17)9-6(12)3-4-7(14)10(9)13/h3-4H,5,14H2,1-2H3
InChIKeyIBPWXVSGRNBYJD-UHFFFAOYSA-N
XLogP0.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,6-difluoro-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 79772944
3-amino-2,6-difluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 79759555
3-amino-N-(cyclopentylmethyl)-2,6-difluoro-N-methylbenzamide
CID 79773242
3-amino-2,6-difluoro-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 79759533
methyl 2-[(4-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 43408243
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657
methyl 2-[(2,6-dichlorobenzoyl)-methylamino]acetate
CID 43422763
3-amino-N-ethyl-2,6-difluoro-N-propylbenzamide
CID 79773079
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
3-amino-2,6-difluoro-N-(2-methoxyethyl)-N-(2-methylpropyl)benzamide
CID 79773295
propyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate
CID 91717480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate (CID 79773010) is methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate?
The InChIKey is IBPWXVSGRNBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-15(5-8(16)18-2)11(17)9-6(12)3-4-7(14)10(9)13/h3-4H,5,14H2,1-2H3.
What are the key properties of methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate?
methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate has a molecular weight of 258.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,6-difluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 79773010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).