trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate

C17H34O3Si — CID 102465250

IUPACtrans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H34O3Si/c1-12(2)17(20-21(9,10)15(3,4)5)13(14(18)19-8)11-16(17,6)7/h12-13H,11H2,1-10H3/t13-,17-/m0/s1
InChIKeyXEALEVNAJPAQME-GUYCJALGSA-N
MW314.54 g/mol
LogP4.62
Rot. Bonds4

About trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate

trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate (PubChem CID 102465250) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
PubChem CID102465250
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Nametrans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H34O3Si/c1-12(2)17(20-21(9,10)15(3,4)5)13(14(18)19-8)11-16(17,6)7/h12-13H,11H2,1-10H3/t13-,17-/m0/s1
InChIKeyXEALEVNAJPAQME-GUYCJALGSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 101441847
methyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 12149874
methyl (1S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 59672154
methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 59672167
(1R*,7S*,9R*)-1-(tert-butyldimethylsiloxy)-9-methoxycarbonyl-bicyclo[5.2.0]nonane
CID 59672168
methyl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 59672174
methyl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 12149875
methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 102465251
methyl (1S,5R,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 134901506
methyl (1S,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 134918338
methyl (1S,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 134918467
methyl (1S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918585

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate (CID 102465250) is trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate is COC(=O)[C@@H]1CC(C)(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate?
The InChIKey is XEALEVNAJPAQME-GUYCJALGSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-12(2)17(20-21(9,10)15(3,4)5)13(14(18)19-8)11-16(17,6)7/h12-13H,11H2,1-10H3/t13-,17-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate?
trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate has a molecular weight of 314.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 102465250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).