ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide

C20H27FN2O5 — CID 145107346

IUPACethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCC.CN(/C=C\C(=O)NC=O)C1OC(CF)(COCc2ccccc2)CC1=O
InChIInChI=1S/C18H21FN2O5.C2H6/c1-21(8-7-16(24)20-13-22)17-15(23)9-18(11-19,26-17)12-25-10-14-5-3-2-4-6-14;1-2/h2-8,13,17H,9-12H2,1H3,(H,20,22,24);1-2H3/b8-7-;
InChIKeyJTJGVZYILUUDGY-CFYXSCKTSA-N
MW394.44 g/mol
LogP1.97
Rot. Bonds9

About ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide

ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide (PubChem CID 145107346) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide.

Molecular Properties

Compound Nameethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
PubChem CID145107346
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Nameethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCC.CN(/C=C\C(=O)NC=O)C1OC(CF)(COCc2ccccc2)CC1=O
InChIInChI=1S/C18H21FN2O5.C2H6/c1-21(8-7-16(24)20-13-22)17-15(23)9-18(11-19,26-17)12-25-10-14-5-3-2-4-6-14;1-2/h2-8,13,17H,9-12H2,1H3,(H,20,22,24);1-2H3/b8-7-;
InChIKeyJTJGVZYILUUDGY-CFYXSCKTSA-N
XLogP1.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-N-methyl-N-(2-phenylmethoxyethyl)acetamide
CID 165133243
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 11047739
3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
5-fluoro-1-[(2S,5R)-5-(fluoromethyl)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175677980
5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 155395483
CID 156676198
CID 156676198
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
CID 71744036
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
(2R,5S)-2-ethyl-5-phenyl-2-(phenylmethoxymethyl)oxolane
CID 7832534
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The IUPAC name of ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide (CID 145107346) is ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide.
What is the SMILES notation for ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The canonical SMILES for ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide is CC.CN(/C=C\C(=O)NC=O)C1OC(CF)(COCc2ccccc2)CC1=O.
What is the InChIKey of ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The InChIKey is JTJGVZYILUUDGY-CFYXSCKTSA-N. The full InChI is InChI=1S/C18H21FN2O5.C2H6/c1-21(8-7-16(24)20-13-22)17-15(23)9-18(11-19,26-17)12-25-10-14-5-3-2-4-6-14;1-2/h2-8,13,17H,9-12H2,1H3,(H,20,22,24);1-2H3/b8-7-;.
What are the key properties of ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide has a molecular weight of 394.44 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-[[5-(fluoromethyl)-3-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide is sourced from PubChem (CID 145107346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).