[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate

C11H11FN2O4 — CID 9198561

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESNC(=O)CNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O4/c12-8-3-1-2-7(4-8)11(17)18-6-10(16)14-5-9(13)15/h1-4H,5-6H2,(H2,13,15)(H,14,16)
InChIKeyXNXIVXPCAFCKBJ-UHFFFAOYSA-N
MW254.22 g/mol
LogP-0.42
Rot. Bonds5

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 9198561) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID9198561
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESNC(=O)CNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O4/c12-8-3-1-2-7(4-8)11(17)18-6-10(16)14-5-9(13)15/h1-4H,5-6H2,(H2,13,15)(H,14,16)
InChIKeyXNXIVXPCAFCKBJ-UHFFFAOYSA-N
XLogP-0.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
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[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
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[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612523
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
[2-oxo-2-(4-phenylanilino)ethyl] 3-fluorobenzoate
CID 8611982
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198588

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate (CID 9198561) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate is NC(=O)CNC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is XNXIVXPCAFCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-8-3-1-2-7(4-8)11(17)18-6-10(16)14-5-9(13)15/h1-4H,5-6H2,(H2,13,15)(H,14,16).
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 254.22 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 9198561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).