(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid

C11H13F3N2O4 — CID 59925949

IUPAC(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
SMILESCC1(C(F)(F)F)NC(=O)N([C@@H](CC2CC2)C(=O)O)C1=O
InChIInChI=1S/C11H13F3N2O4/c1-10(11(12,13)14)8(19)16(9(20)15-10)6(7(17)18)4-5-2-3-5/h5-6H,2-4H2,1H3,(H,15,20)(H,17,18)/t6-,10?/m0/s1
InChIKeyOHJZMLJJKWSRNR-UOQJWNSWSA-N
MW294.23 g/mol
LogP1.11
Rot. Bonds4

About (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid

(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid (PubChem CID 59925949) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
PubChem CID59925949
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
SMILESCC1(C(F)(F)F)NC(=O)N([C@@H](CC2CC2)C(=O)O)C1=O
InChIInChI=1S/C11H13F3N2O4/c1-10(11(12,13)14)8(19)16(9(20)15-10)6(7(17)18)4-5-2-3-5/h5-6H,2-4H2,1H3,(H,15,20)(H,17,18)/t6-,10?/m0/s1
InChIKeyOHJZMLJJKWSRNR-UOQJWNSWSA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid (CID 59925949) is (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid is CC1(C(F)(F)F)NC(=O)N([C@@H](CC2CC2)C(=O)O)C1=O.
What is the InChIKey of (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
The InChIKey is OHJZMLJJKWSRNR-UOQJWNSWSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-10(11(12,13)14)8(19)16(9(20)15-10)6(7(17)18)4-5-2-3-5/h5-6H,2-4H2,1H3,(H,15,20)(H,17,18)/t6-,10?/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid?
(2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid has a molecular weight of 294.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 59925949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).