[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate

C12H12FN3O3 — CID 61321672

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
SMILESN#CCCNC(=O)COC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H12FN3O3/c13-9-3-2-8(6-10(9)15)12(18)19-7-11(17)16-5-1-4-14/h2-3,6H,1,5,7,15H2,(H,16,17)
InChIKeyQELWQFBXIACCRX-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.59
Rot. Bonds5

About [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate (PubChem CID 61321672) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
PubChem CID61321672
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
SMILESN#CCCNC(=O)COC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H12FN3O3/c13-9-3-2-8(6-10(9)15)12(18)19-7-11(17)16-5-1-4-14/h2-3,6H,1,5,7,15H2,(H,16,17)
InChIKeyQELWQFBXIACCRX-UHFFFAOYSA-N
XLogP0.59
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61322622
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764105
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552411
[1-(cyanomethyl)cyclopropyl]methyl 3-amino-4-fluorobenzoate
CID 65496794
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796275
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate (CID 61321672) is [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate is N#CCCNC(=O)COC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
The InChIKey is QELWQFBXIACCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c13-9-3-2-8(6-10(9)15)12(18)19-7-11(17)16-5-1-4-14/h2-3,6H,1,5,7,15H2,(H,16,17).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate has a molecular weight of 265.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61321672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).