N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride

C10H12FN3O4 — CID 144854244

IUPACN-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
SMILESO=C(F)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12FN3O4/c11-10(18)13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2H,3-6H2,(H,12,15)(H,13,18)
InChIKeyDWTFACXQBPBFSS-UHFFFAOYSA-N
MW257.22 g/mol
LogP-0.90
Rot. Bonds6

About N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride (PubChem CID 144854244) has the molecular formula C10H12FN3O4 and a molecular weight of 257.22 g/mol. Its IUPAC name is N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
PubChem CID144854244
Molecular FormulaC10H12FN3O4
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC NameN-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
SMILESO=C(F)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12FN3O4/c11-10(18)13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2H,3-6H2,(H,12,15)(H,13,18)
InChIKeyDWTFACXQBPBFSS-UHFFFAOYSA-N
XLogP-0.90
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Mal-Alkyne
CID 10149082
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide
CID 43553619
4-(2,5-dioxopyrrol-1-yl)-N-(2-fluoroethyl)butanamide
CID 20659749
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 20805367
2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethylazanium;2,2,2-trifluoroacetate
CID 51341001
N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 59511121
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
CID 89428211
[3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
CID 90457575
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanamide;2,2,2-trifluoroacetic acid
CID 124091436
3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid
CID 171925036
1-[3-[2-(2-Aminoethylamino)ethylamino]propyl]pyrrole-2,5-dione
CID 91552481
N-(2-aminoethyl)-3-(5-fluoro-2-oxo-1-pyridinyl)propanamide
CID 82147513

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
The IUPAC name of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride (CID 144854244) is N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride.
What is the SMILES notation for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
The canonical SMILES for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride is O=C(F)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
The InChIKey is DWTFACXQBPBFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4/c11-10(18)13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2H,3-6H2,(H,12,15)(H,13,18).
What are the key properties of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride has a molecular weight of 257.22 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride is sourced from PubChem (CID 144854244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).