[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate

C14H17F2NO4 — CID 2693137

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)17-11(18)8-20-12(19)9-5-4-6-10(7-9)21-13(15)16/h4-7,13H,8H2,1-3H3,(H,17,18)
InChIKeyYVIXEWMDFHYOMJ-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.36
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 2693137) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID2693137
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)17-11(18)8-20-12(19)9-5-4-6-10(7-9)21-13(15)16/h4-7,13H,8H2,1-3H3,(H,17,18)
InChIKeyYVIXEWMDFHYOMJ-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864
methyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzoate
CID 2512926
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7985319
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2602250
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 16522070
ethyl 4-acetyl-2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565483

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 2693137) is [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate is CC(C)(C)NC(=O)COC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is YVIXEWMDFHYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,3)17-11(18)8-20-12(19)9-5-4-6-10(7-9)21-13(15)16/h4-7,13H,8H2,1-3H3,(H,17,18).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 301.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2693137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).