[2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

C10H10F3N3O5 — CID 137440123

IUPAC[2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNCCNC(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O
InChIInChI=1S/C10H10F3N3O5/c11-10(12,13)9(20)21-8(7(19)15-4-3-14)16-5(17)1-2-6(16)18/h1-2,8H,3-4,14H2,(H,15,19)
InChIKeyNUFLPJDHNDNMIS-UHFFFAOYSA-N
MW309.20 g/mol
LogP-1.58
Rot. Bonds5

About [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

[2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 137440123) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID137440123
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name[2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNCCNC(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O
InChIInChI=1S/C10H10F3N3O5/c11-10(12,13)9(20)21-8(7(19)15-4-3-14)16-5(17)1-2-6(16)18/h1-2,8H,3-4,14H2,(H,15,19)
InChIKeyNUFLPJDHNDNMIS-UHFFFAOYSA-N
XLogP-1.58
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 137440123) is [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is NCCNC(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O.
What is the InChIKey of [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is NUFLPJDHNDNMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c11-10(12,13)9(20)21-8(7(19)15-4-3-14)16-5(17)1-2-6(16)18/h1-2,8H,3-4,14H2,(H,15,19).
What are the key properties of [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 309.20 g/mol, XLogP of -1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137440123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).