ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate

C15H26O4Si — CID 12003363

IUPACethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C15H26O4Si/c1-8-18-14(17)11-9-12(10(2)13(11)16)19-20(6,7)15(3,4)5/h9-10,12H,8H2,1-7H3/t10-,12+/m1/s1
InChIKeyMFXFUGUJRVKVMC-PWSUYJOCSA-N
MW298.46 g/mol
LogP3.09
Rot. Bonds4

About ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate

ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate (PubChem CID 12003363) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
PubChem CID12003363
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Nameethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C15H26O4Si/c1-8-18-14(17)11-9-12(10(2)13(11)16)19-20(6,7)15(3,4)5/h9-10,12H,8H2,1-7H3/t10-,12+/m1/s1
InChIKeyMFXFUGUJRVKVMC-PWSUYJOCSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 101451880
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
ethyl (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-5-methylcyclopentene-1-carboxylate
CID 11271767
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohex-2-en-1-one
CID 23631211
ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 11012787
ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate
CID 22827429
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl (2R,3R)-1,1-ditert-butyl-2,3-dimethyl-2,3-dihydrosilole-4-carboxylate
CID 10891799
ethyl 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 24764392
ethyl 2-(aminomethyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carboxylate
CID 131747122

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate (CID 12003363) is ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1=O.
What is the InChIKey of ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is MFXFUGUJRVKVMC-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H26O4Si/c1-8-18-14(17)11-9-12(10(2)13(11)16)19-20(6,7)15(3,4)5/h9-10,12H,8H2,1-7H3/t10-,12+/m1/s1.
What are the key properties of ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 298.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 12003363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).