[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate

C13H16F2N2O3 — CID 104700360

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-13(2,3)17-11(18)6-20-12(19)7-4-9(15)10(16)5-8(7)14/h4-5H,6,16H2,1-3H3,(H,17,18)
InChIKeyFSBDJXLTWCPXLW-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.62
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate

[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate (PubChem CID 104700360) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
PubChem CID104700360
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-13(2,3)17-11(18)6-20-12(19)7-4-9(15)10(16)5-8(7)14/h4-5H,6,16H2,1-3H3,(H,17,18)
InChIKeyFSBDJXLTWCPXLW-UHFFFAOYSA-N
XLogP1.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate
CID 62815807
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515239
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700324
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321626
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511316
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630341
(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
CID 104700413

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate (CID 104700360) is [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate is CC(C)(C)NC(=O)COC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
The InChIKey is FSBDJXLTWCPXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-13(2,3)17-11(18)6-20-12(19)7-4-9(15)10(16)5-8(7)14/h4-5H,6,16H2,1-3H3,(H,17,18).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate has a molecular weight of 286.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).