4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid

C10H14F3N3O4 — CID 122022665

IUPAC4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C10H14F3N3O4/c11-10(12,13)5-16-6-15(4-7(16)17)9(20)14-3-1-2-8(18)19/h1-6H2,(H,14,20)(H,18,19)
InChIKeyBHEKAPTYBOVCKL-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.22
Rot. Bonds5

About 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid

4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022665) has the molecular formula C10H14F3N3O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid
PubChem CID122022665
Molecular FormulaC10H14F3N3O4
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C10H14F3N3O4/c11-10(12,13)5-16-6-15(4-7(16)17)9(20)14-3-1-2-8(18)19/h1-6H2,(H,14,20)(H,18,19)
InChIKeyBHEKAPTYBOVCKL-UHFFFAOYSA-N
XLogP0.22
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.22
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-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
CID 4962194
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
2-(4-Methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl)acetic acid
CID 86707727
2-[[2-(2,5-Dioxopyrrolidin-1-yl)-2-[hydroxy-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetic acid
CID 145827137
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-[[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-(Carbamoylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709466
1-[[2-(Methylamino)-2-oxoethyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709616

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid (CID 122022665) is 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is BHEKAPTYBOVCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4/c11-10(12,13)5-16-6-15(4-7(16)17)9(20)14-3-1-2-8(18)19/h1-6H2,(H,14,20)(H,18,19).
What are the key properties of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid?
4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 297.23 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).