ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate

C21H37NO4Si — CID 11090552

IUPACethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1
InChIInChI=1S/C21H37NO4Si/c1-8-25-21(24)13-12-20(23)22-18-10-9-11-19(14-18)26-27(15(2)3,16(4)5)17(6)7/h12-18H,8-11H2,1-7H3,(H,22,23)/b13-12+
InChIKeyHKLRAORJJOQQFV-OUKQBFOZSA-N
MW395.62 g/mol
LogP4.85
Rot. Bonds9

About ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate

ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate (PubChem CID 11090552) has the molecular formula C21H37NO4Si and a molecular weight of 395.62 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate
PubChem CID11090552
Molecular FormulaC21H37NO4Si
Molecular Weight395.62 g/mol
Exact Mass395.25
IUPAC Nameethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1
InChIInChI=1S/C21H37NO4Si/c1-8-25-21(24)13-12-20(23)22-18-10-9-11-19(14-18)26-27(15(2)3,16(4)5)17(6)7/h12-18H,8-11H2,1-7H3,(H,22,23)/b13-12+
InChIKeyHKLRAORJJOQQFV-OUKQBFOZSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate
CID 59127515
ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]propanoate
CID 10380829
4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate
CID 101345586
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (E)-4-(2,2-dimethylhydrazinyl)-4-oxobut-2-enoate
CID 163486572
ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate
CID 121382507
ethyl 4-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
CID 132941734
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
ethyl (E,4R)-4-(cyclohexylamino)pent-2-enoate
CID 46200258
ethyl 4-(cyclohexylamino)pent-2-enoate
CID 75145895

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate (CID 11090552) is ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate?
The InChIKey is HKLRAORJJOQQFV-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H37NO4Si/c1-8-25-21(24)13-12-20(23)22-18-10-9-11-19(14-18)26-27(15(2)3,16(4)5)17(6)7/h12-18H,8-11H2,1-7H3,(H,22,23)/b13-12+.
What are the key properties of ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate?
ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate has a molecular weight of 395.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]amino]but-2-enoate is sourced from PubChem (CID 11090552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).