tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C21H33NO4 — CID 177492304

IUPACtert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESC=C[C@@H]1CCC[C@@H]2[C@H]1CC[C@@H](/C=C/C(=O)OCC)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-6-15-9-8-10-18-17(15)13-11-16(12-14-19(23)25-7-2)22(18)20(24)26-21(3,4)5/h6,12,14-18H,1,7-11,13H2,2-5H3/b14-12+/t15-,16+,17+,18-/m1/s1
InChIKeyUVQBEHUDLHMQTQ-XRHPXHNASA-N
MW363.50 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 177492304) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID177492304
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESC=C[C@@H]1CCC[C@@H]2[C@H]1CC[C@@H](/C=C/C(=O)OCC)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-6-15-9-8-10-18-17(15)13-11-16(12-14-19(23)25-7-2)22(18)20(24)26-21(3,4)5/h6,12,14-18H,1,7-11,13H2,2-5H3/b14-12+/t15-,16+,17+,18-/m1/s1
InChIKeyUVQBEHUDLHMQTQ-XRHPXHNASA-N
XLogP4.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
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CID 132522889
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1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
CID 177231539
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
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ethyl 3-cyclobutylprop-2-enoate
CID 54090850
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
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7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
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ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 177492304) is tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is C=C[C@@H]1CCC[C@@H]2[C@H]1CC[C@@H](/C=C/C(=O)OCC)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is UVQBEHUDLHMQTQ-XRHPXHNASA-N. The full InChI is InChI=1S/C21H33NO4/c1-6-15-9-8-10-18-17(15)13-11-16(12-14-19(23)25-7-2)22(18)20(24)26-21(3,4)5/h6,12,14-18H,1,7-11,13H2,2-5H3/b14-12+/t15-,16+,17+,18-/m1/s1.
What are the key properties of tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 177492304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).