ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid

C15H20F3N3O6 — CID 154888697

IUPACethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC1COCCN1C(=O)c1cncn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O4.C2HF3O2/c1-3-20-12(17)6-10-8-19-5-4-16(10)13(18)11-7-14-9-15(11)2;3-2(4,5)1(6)7/h7,9-10H,3-6,8H2,1-2H3;(H,6,7)
InChIKeyPABPIEGLEWPEDA-UHFFFAOYSA-N
MW395.33 g/mol
LogP0.85
Rot. Bonds4

About ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 154888697) has the molecular formula C15H20F3N3O6 and a molecular weight of 395.33 g/mol. Its IUPAC name is ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID154888697
Molecular FormulaC15H20F3N3O6
Molecular Weight395.33 g/mol
Exact Mass395.13
IUPAC Nameethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC1COCCN1C(=O)c1cncn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O4.C2HF3O2/c1-3-20-12(17)6-10-8-19-5-4-16(10)13(18)11-7-14-9-15(11)2;3-2(4,5)1(6)7/h7,9-10H,3-6,8H2,1-2H3;(H,6,7)
InChIKeyPABPIEGLEWPEDA-UHFFFAOYSA-N
XLogP0.85
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 2-[4-(1-benzhydryltriazole-4-carbonyl)morpholin-3-yl]acetate
CID 45178950
ethyl 2-[(3R)-4-[1-(2-cyclohexylethyl)triazole-4-carbonyl]morpholin-3-yl]acetate
CID 25369911
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
ethyl 2-[4-[5-(phenoxymethyl)pyrazolidine-3-carbonyl]morpholin-3-yl]acetate
CID 74778132
[2-(chloromethyl)pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103512063
(4-amino-1-methylpyrrol-2-yl)-(3-ethylmorpholin-4-yl)methanone
CID 43644113
1-[3-(2-methoxyethyl)morpholin-4-yl]-3-(3-methylimidazol-4-yl)propan-1-one
CID 154739322
ethyl 2-[4-[4-(cyclopentylamino)-4-oxobutanoyl]morpholin-3-yl]acetate
CID 46994260
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
ethyl 3-morpholin-4-yl-3-(3-propylimidazol-4-yl)propanoate
CID 66131257
ethyl 2-[(3S)-4-[5-(quinolin-8-yloxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl]acetate
CID 25380946
2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid
CID 95880607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid (CID 154888697) is ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CC1COCCN1C(=O)c1cncn1C.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is PABPIEGLEWPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4.C2HF3O2/c1-3-20-12(17)6-10-8-19-5-4-16(10)13(18)11-7-14-9-15(11)2;3-2(4,5)1(6)7/h7,9-10H,3-6,8H2,1-2H3;(H,6,7).
What are the key properties of ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 395.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).