2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate

C20H25FN2O6 — CID 3857212

IUPAC2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)N1CCOC(COc2ccc(F)cc2C(C)=O)C1
InChIInChI=1S/C20H25FN2O6/c1-13(2)19(25)28-8-6-22-20(26)23-7-9-27-16(11-23)12-29-18-5-4-15(21)10-17(18)14(3)24/h4-5,10,16H,1,6-9,11-12H2,2-3H3,(H,22,26)
InChIKeyUWMOICXCVMOUEI-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.94
Rot. Bonds8

About 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 3857212) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID3857212
Molecular FormulaC20H25FN2O6
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Name2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)N1CCOC(COc2ccc(F)cc2C(C)=O)C1
InChIInChI=1S/C20H25FN2O6/c1-13(2)19(25)28-8-6-22-20(26)23-7-9-27-16(11-23)12-29-18-5-4-15(21)10-17(18)14(3)24/h4-5,10,16H,1,6-9,11-12H2,2-3H3,(H,22,26)
InChIKeyUWMOICXCVMOUEI-UHFFFAOYSA-N
XLogP1.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3601027
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 3678645
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-2-(4-methylphenyl)sulfonylethanone
CID 5154703
[(2R)-1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl] N-phenylcarbamate
CID 74224503
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 74228782
1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360
1-[2-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3447691
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
CID 3758604
[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]-(furan-2-yl)methanone
CID 46041071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate (CID 3857212) is 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)N1CCOC(COc2ccc(F)cc2C(C)=O)C1.
What is the InChIKey of 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is UWMOICXCVMOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-13(2)19(25)28-8-6-22-20(26)23-7-9-27-16(11-23)12-29-18-5-4-15(21)10-17(18)14(3)24/h4-5,10,16H,1,6-9,11-12H2,2-3H3,(H,22,26).
What are the key properties of 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 408.43 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 3857212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).