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

C13H22O4Si — CID 10754540

IUPACmethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-9-7-10(11(14)8-9)12(15)16-4/h7,9H,8H2,1-6H3/t9-/m1/s1
InChIKeyVTSDQGFRYSRJNB-SECBINFHSA-N
MW270.40 g/mol
LogP2.45
Rot. Bonds3

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

methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate (PubChem CID 10754540) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
PubChem CID10754540
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Namemethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-9-7-10(11(14)8-9)12(15)16-4/h7,9H,8H2,1-6H3/t9-/m1/s1
InChIKeyVTSDQGFRYSRJNB-SECBINFHSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.45
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 (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363
ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 134839748
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
Methyl 5-[tert-butyl(dimethyl)silyl]oxycyclopentene-1-carboxylate
CID 10978087
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentene-1-carboxylate
CID 68838635
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentene-1-carboxylate
CID 77561575
[(1R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 173972651
(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one
CID 10971728
(2S)-4-[(3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one
CID 10993387
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 11000130
methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentene-1-carboxylate
CID 11023794
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]butanal
CID 11077390

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate (CID 10754540) is methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is VTSDQGFRYSRJNB-SECBINFHSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-9-7-10(11(14)8-9)12(15)16-4/h7,9H,8H2,1-6H3/t9-/m1/s1.
What are the key properties of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 10754540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).