[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate

C13H15F2NO3 — CID 2515239

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)16-10(17)7-19-12(18)11-8(14)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyVOPMVKCPQOIBFB-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.04
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate

[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 2515239) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID2515239
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)16-10(17)7-19-12(18)11-8(14)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyVOPMVKCPQOIBFB-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725764
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725646
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511316
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
ethyl 2,6-difluorobenzoate
CID 519631
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2602250
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700360
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203367
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515672

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate (CID 2515239) is [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate is CC(C)(C)NC(=O)COC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is VOPMVKCPQOIBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(2,3)16-10(17)7-19-12(18)11-8(14)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 271.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).