methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate

C15H23F3N2O4 — CID 159556294

IUPACmethyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(C)=O)C(C)C
InChIInChI=1S/C15H23F3N2O4/c1-9(2)11(5-13(22)24-4)14(23)20-8-19(7-15(16,17)18)6-12(20)10(3)21/h9,11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyXUSQXLYLNGKSPN-RYUDHWBXSA-N
MW352.35 g/mol
LogP1.44
Rot. Bonds6

About methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159556294) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
PubChem CID159556294
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Namemethyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(C)=O)C(C)C
InChIInChI=1S/C15H23F3N2O4/c1-9(2)11(5-13(22)24-4)14(23)20-8-19(7-15(16,17)18)6-12(20)10(3)21/h9,11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyXUSQXLYLNGKSPN-RYUDHWBXSA-N
XLogP1.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate (CID 159556294) is methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(C)=O)C(C)C.
What is the InChIKey of methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is XUSQXLYLNGKSPN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-9(2)11(5-13(22)24-4)14(23)20-8-19(7-15(16,17)18)6-12(20)10(3)21/h9,11-12H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 352.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5S)-5-acetyl-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159556294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).