[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C13H12F3NO5 — CID 7505912

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO5/c1-2-21-12(20)17-10(18)7-22-11(19)8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,20)
InChIKeyCNOLAGXAUQBJDT-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.13
Rot. Bonds4

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 7505912) has the molecular formula C13H12F3NO5 and a molecular weight of 319.24 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID7505912
Molecular FormulaC13H12F3NO5
Molecular Weight319.24 g/mol
Exact Mass319.07
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO5/c1-2-21-12(20)17-10(18)7-22-11(19)8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,20)
InChIKeyCNOLAGXAUQBJDT-UHFFFAOYSA-N
XLogP2.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838369
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877735
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-methylbenzoate
CID 7696392
methyl 4-[2-(ethoxycarbonylamino)-2-oxoethoxy]benzoate
CID 7965360

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 7505912) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is CCOC(=O)NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is CNOLAGXAUQBJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5/c1-2-21-12(20)17-10(18)7-22-11(19)8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,20).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 319.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7505912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).