methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate

C11H16F3NO5 — CID 78926562

IUPACmethyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CCOCC(F)(F)F)CCO1
InChIInChI=1S/C11H16F3NO5/c1-18-10(17)8-6-15(3-5-20-8)9(16)2-4-19-7-11(12,13)14/h8H,2-7H2,1H3
InChIKeyBYBDRBKMUCHMPX-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.36
Rot. Bonds5

About methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate

methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate (PubChem CID 78926562) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate
PubChem CID78926562
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Namemethyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CCOCC(F)(F)F)CCO1
InChIInChI=1S/C11H16F3NO5/c1-18-10(17)8-6-15(3-5-20-8)9(16)2-4-19-7-11(12,13)14/h8H,2-7H2,1H3
InChIKeyBYBDRBKMUCHMPX-UHFFFAOYSA-N
XLogP0.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Lithium 4-methyl-3-oxomorpholine-2-carboxylate
CID 134690767
4-[(Tert-butoxy)carbonyl]-6-(trifluoromethyl)morpholine-2-carboxylicacid
CID 146082319
Ethyl 4-methyl-3-oxomorpholine-2-carboxylate
CID 15649493
(2R,6S)-4-tert-butoxycarbonyl-6-(trifluoromethyl)morpholine-2-carboxylic acid
CID 118313489
Methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate
CID 139323299
[2-(2-Methylmorpholin-4-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 140890091
4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate
CID 178160621
Diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate
CID 15649499
Methyl 3-[(2-ethoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60794009
4-(Trifluoroacetyl)morpholine-2-carboxylic acid
CID 61736166
4-[3-(2,2,2-Trifluoroethoxy)propanoyl]morpholine-2-carboxylic acid
CID 61737928
4-(3,3,3-Trifluoropropanoyl)morpholine-2-carboxylic acid
CID 61744601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate (CID 78926562) is methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate is COC(=O)C1CN(C(=O)CCOCC(F)(F)F)CCO1.
What is the InChIKey of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate?
The InChIKey is BYBDRBKMUCHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-18-10(17)8-6-15(3-5-20-8)9(16)2-4-19-7-11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate?
methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholine-2-carboxylate is sourced from PubChem (CID 78926562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).