4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid

C11H16F3N3O4 — CID 122021922

IUPAC4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC(=O)N(CCC(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O4/c12-11(13,14)3-5-16-7-17(6-8(16)18)10(21)15-4-1-2-9(19)20/h1-7H2,(H,15,21)(H,19,20)
InChIKeyHJOHTGOQSXFKRA-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.61
Rot. Bonds6

About 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid

4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021922) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid
PubChem CID122021922
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC(=O)N(CCC(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O4/c12-11(13,14)3-5-16-7-17(6-8(16)18)10(21)15-4-1-2-9(19)20/h1-7H2,(H,15,21)(H,19,20)
InChIKeyHJOHTGOQSXFKRA-UHFFFAOYSA-N
XLogP0.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-Dioxo-imidazolidin-1-yl)-butyric acid
CID 2554535
4-Oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]butanoic acid
CID 2810719
(5R)-5-(2-aminoethyl)-3-methylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 69962135
1-[(1-Amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708196
1-(3-Oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708701
1-[(1-Amino-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708714
1-(2-Acetamidoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709080
1-[[1-(Methylamino)-1-oxopropan-2-yl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709090
1-[2-(Ethylcarbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709290
1-[[2-(Methylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709616
1-[[2-(Dimethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709801
1-[[2-(Ethylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709805

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid (CID 122021922) is 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CC(=O)N(CCC(F)(F)F)C1.
What is the InChIKey of 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is HJOHTGOQSXFKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c12-11(13,14)3-5-16-7-17(6-8(16)18)10(21)15-4-1-2-9(19)20/h1-7H2,(H,15,21)(H,19,20).
What are the key properties of 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid?
4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 311.26 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-3-(3,3,3-trifluoropropyl)imidazolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).