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

C15H23F3N2O4 — CID 59925951

IUPACtert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C15H23F3N2O4/c1-8(2)7-9(10(21)24-13(3,4)5)20-11(22)14(6,15(16,17)18)19-12(20)23/h8-9H,7H2,1-6H3,(H,19,23)/t9-,14?/m0/s1
InChIKeyZDXRVRXPEDEXKC-CUVJYRNJSA-N
MW352.35 g/mol
LogP2.62
Rot. Bonds4

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

tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate (PubChem CID 59925951) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate
PubChem CID59925951
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Nametert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C15H23F3N2O4/c1-8(2)7-9(10(21)24-13(3,4)5)20-11(22)14(6,15(16,17)18)19-12(20)23/h8-9H,7H2,1-6H3,(H,19,23)/t9-,14?/m0/s1
InChIKeyZDXRVRXPEDEXKC-CUVJYRNJSA-N
XLogP2.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.62
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)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate (CID 59925951) is tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)NC(C)(C(F)(F)F)C1=O.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate?
The InChIKey is ZDXRVRXPEDEXKC-CUVJYRNJSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-8(2)7-9(10(21)24-13(3,4)5)20-11(22)14(6,15(16,17)18)19-12(20)23/h8-9H,7H2,1-6H3,(H,19,23)/t9-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate?
tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate has a molecular weight of 352.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]pentanoate is sourced from PubChem (CID 59925951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).