tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate

C38H47NO11 — CID 158273272

IUPACtert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
SMILESCCOC(=O)c1occ(C(=O)OC(C)(C)C)c(=O)c1OCc1ccccc1.CN(C)/C=C(\C(=O)COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H22O7.C18H25NO4/c1-5-24-19(23)17-16(25-11-13-9-7-6-8-10-13)15(21)14(12-26-17)18(22)27-20(2,3)4;1-18(2,3)23-17(21)15(11-19(4)5)16(20)13-22-12-14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3;6-11H,12-13H2,1-5H3/b;15-11+
InChIKeyGJHOZPHZEVHQMN-AJKCDHROSA-N
MW693.79 g/mol
LogP5.91
Rot. Bonds13

About tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate

tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate (PubChem CID 158273272) has the molecular formula C38H47NO11 and a molecular weight of 693.79 g/mol. Its IUPAC name is tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
PubChem CID158273272
Molecular FormulaC38H47NO11
Molecular Weight693.79 g/mol
Exact Mass693.31
IUPAC Nametert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
SMILESCCOC(=O)c1occ(C(=O)OC(C)(C)C)c(=O)c1OCc1ccccc1.CN(C)/C=C(\C(=O)COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H22O7.C18H25NO4/c1-5-24-19(23)17-16(25-11-13-9-7-6-8-10-13)15(21)14(12-26-17)18(22)27-20(2,3)4;1-18(2,3)23-17(21)15(11-19(4)5)16(20)13-22-12-14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3;6-11H,12-13H2,1-5H3/b;15-11+
InChIKeyGJHOZPHZEVHQMN-AJKCDHROSA-N
XLogP5.91
TPSA147.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.79
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione
CID 162024264
methyl 5-ethyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 58067095
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 129129880
diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 121430552
(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride
CID 161309703
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
(4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine
CID 158893818
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane
CID 161070907
tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
CID 18550955
methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 155155698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate?
The IUPAC name of tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate (CID 158273272) is tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate.
What is the SMILES notation for tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate?
The canonical SMILES for tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate is CCOC(=O)c1occ(C(=O)OC(C)(C)C)c(=O)c1OCc1ccccc1.CN(C)/C=C(\C(=O)COCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate?
The InChIKey is GJHOZPHZEVHQMN-AJKCDHROSA-N. The full InChI is InChI=1S/C20H22O7.C18H25NO4/c1-5-24-19(23)17-16(25-11-13-9-7-6-8-10-13)15(21)14(12-26-17)18(22)27-20(2,3)4;1-18(2,3)23-17(21)15(11-19(4)5)16(20)13-22-12-14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3;6-11H,12-13H2,1-5H3/b;15-11+.
What are the key properties of tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate?
tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate has a molecular weight of 693.79 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate is sourced from PubChem (CID 158273272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).