methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate

C14H20F3N3O4 — CID 17479185

IUPACmethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
SMILESCOC(=O)C(CN1CCOCC1)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C14H20F3N3O4/c1-19-4-3-18-12(19)13(22,14(15,16)17)10(11(21)23-2)9-20-5-7-24-8-6-20/h3-4,10,22H,5-9H2,1-2H3
InChIKeyDVCJIHPGJGGJFL-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.29
Rot. Bonds5

About methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate

methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate (PubChem CID 17479185) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
PubChem CID17479185
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
SMILESCOC(=O)C(CN1CCOCC1)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C14H20F3N3O4/c1-19-4-3-18-12(19)13(22,14(15,16)17)10(11(21)23-2)9-20-5-7-24-8-6-20/h3-4,10,22H,5-9H2,1-2H3
InChIKeyDVCJIHPGJGGJFL-UHFFFAOYSA-N
XLogP0.29
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate (CID 17479185) is methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate is COC(=O)C(CN1CCOCC1)C(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate?
The InChIKey is DVCJIHPGJGGJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-19-4-3-18-12(19)13(22,14(15,16)17)10(11(21)23-2)9-20-5-7-24-8-6-20/h3-4,10,22H,5-9H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate?
methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate has a molecular weight of 351.33 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate is sourced from PubChem (CID 17479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).