trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate

C21H37NO4Si — CID 135067861

IUPACtrans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(/C=C\C=C\O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)N(CC)CC
InChIInChI=1S/C21H37NO4Si/c1-9-22(10-2)18(23)17-16-21(17,19(24)25-11-3)14-12-13-15-26-27(7,8)20(4,5)6/h12-15,17H,9-11,16H2,1-8H3/b14-12-,15-13+/t17-,21-/m1/s1
InChIKeyWWNUHXYWYGAGQG-BMGNFLSWSA-N
MW395.62 g/mol
LogP4.52
Rot. Bonds9

About trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate (PubChem CID 135067861) has the molecular formula C21H37NO4Si and a molecular weight of 395.62 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate
PubChem CID135067861
Molecular FormulaC21H37NO4Si
Molecular Weight395.62 g/mol
Exact Mass395.25
IUPAC Nametrans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(/C=C\C=C\O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)N(CC)CC
InChIInChI=1S/C21H37NO4Si/c1-9-22(10-2)18(23)17-16-21(17,19(24)25-11-3)14-12-13-15-26-27(7,8)20(4,5)6/h12-15,17H,9-11,16H2,1-8H3/b14-12-,15-13+/t17-,21-/m1/s1
InChIKeyWWNUHXYWYGAGQG-BMGNFLSWSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate
CID 11014326
tert-butyl-(4-methoxybuta-1,3-dienoxy)-dimethylsilane
CID 173308840
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
ethyl [tert-butyl(dimethyl)silyl]formate
CID 174277744
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
ethyl 2-(difluoromethyl)-1-formylcyclopropane-1-carboxylate
CID 134469345
tert-butyl-dimethyl-[(1Z,3E)-octa-1,3-dienoxy]silane
CID 11615647
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 11234702
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate (CID 135067861) is trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(/C=C\C=C\O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)N(CC)CC.
What is the InChIKey of trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is WWNUHXYWYGAGQG-BMGNFLSWSA-N. The full InChI is InChI=1S/C21H37NO4Si/c1-9-22(10-2)18(23)17-16-21(17,19(24)25-11-3)14-12-13-15-26-27(7,8)20(4,5)6/h12-15,17H,9-11,16H2,1-8H3/b14-12-,15-13+/t17-,21-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 395.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135067861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).