tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate

C15H21F3N2O4 — CID 59925948

IUPACtert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](CC1CC1)N1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C15H21F3N2O4/c1-13(2,3)24-10(21)9(7-8-5-6-8)20-11(22)14(4,15(16,17)18)19-12(20)23/h8-9H,5-7H2,1-4H3,(H,19,23)/t9-,14?/m0/s1
InChIKeyAIZHZMJPCVXUIX-CUVJYRNJSA-N
MW350.34 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate

tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate (PubChem CID 59925948) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate
PubChem CID59925948
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Nametert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](CC1CC1)N1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C15H21F3N2O4/c1-13(2,3)24-10(21)9(7-8-5-6-8)20-11(22)14(4,15(16,17)18)19-12(20)23/h8-9H,5-7H2,1-4H3,(H,19,23)/t9-,14?/m0/s1
InChIKeyAIZHZMJPCVXUIX-CUVJYRNJSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate (CID 59925948) is tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate is CC(C)(C)OC(=O)[C@H](CC1CC1)N1C(=O)NC(C)(C(F)(F)F)C1=O.
What is the InChIKey of tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate?
The InChIKey is AIZHZMJPCVXUIX-CUVJYRNJSA-N. The full InChI is InChI=1S/C15H21F3N2O4/c1-13(2,3)24-10(21)9(7-8-5-6-8)20-11(22)14(4,15(16,17)18)19-12(20)23/h8-9H,5-7H2,1-4H3,(H,19,23)/t9-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate?
tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate has a molecular weight of 350.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-cyclopropyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoate is sourced from PubChem (CID 59925948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).