[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate

C13H16F2N2O3 — CID 104700324

IUPAC[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate
SMILESCC(C)N(C)C(=O)COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-7(2)17(3)12(18)6-20-13(19)8-4-10(15)11(16)5-9(8)14/h4-5,7H,6,16H2,1-3H3
InChIKeySWBXLIBUVQADDV-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.57
Rot. Bonds4

About [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate (PubChem CID 104700324) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate
PubChem CID104700324
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate
SMILESCC(C)N(C)C(=O)COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-7(2)17(3)12(18)6-20-13(19)8-4-10(15)11(16)5-9(8)14/h4-5,7H,6,16H2,1-3H3
InChIKeySWBXLIBUVQADDV-UHFFFAOYSA-N
XLogP1.57
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate with MolForge

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Related Compounds

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dimethylbenzoate
CID 102706272
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700360
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414457
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
CID 104700413

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
The IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate (CID 104700324) is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
The canonical SMILES for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate is CC(C)N(C)C(=O)COC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
The InChIKey is SWBXLIBUVQADDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(2)17(3)12(18)6-20-13(19)8-4-10(15)11(16)5-9(8)14/h4-5,7H,6,16H2,1-3H3.
What are the key properties of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate has a molecular weight of 286.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).