methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate

C29H34N2O5Si — CID 67024504

IUPACmethyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C29H34N2O5Si/c1-21-19-31(27(34)30-25(21)32)22-16-17-29(18-22,26(33)35-5)20-36-37(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,19,22H,18,20H2,1-5H3,(H,30,32,34)
InChIKeyDCKQDLSOABIFJO-UHFFFAOYSA-N
MW518.69 g/mol
LogP3.08
Rot. Bonds7

About methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate

methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate (PubChem CID 67024504) has the molecular formula C29H34N2O5Si and a molecular weight of 518.69 g/mol. Its IUPAC name is methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
PubChem CID67024504
Molecular FormulaC29H34N2O5Si
Molecular Weight518.69 g/mol
Exact Mass518.22
IUPAC Namemethyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C29H34N2O5Si/c1-21-19-31(27(34)30-25(21)32)22-16-17-29(18-22,26(33)35-5)20-36-37(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,19,22H,18,20H2,1-5H3,(H,30,32,34)
InChIKeyDCKQDLSOABIFJO-UHFFFAOYSA-N
XLogP3.08
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
CID 102483289
[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 56934502
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
[(2S,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl-hydroxy-oxophosphanium
CID 146032686
1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxy-2-methylpropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853203
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
ethyl (3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidine-5-carboxylate
CID 23247083
[(2S,3aS,5R,6R,6aR)-3a-(2-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11664841
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 10695945
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate (CID 67024504) is methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate is COC(=O)C1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CC(n2cc(C)c(=O)[nH]c2=O)C1.
What is the InChIKey of methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate?
The InChIKey is DCKQDLSOABIFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5Si/c1-21-19-31(27(34)30-25(21)32)22-16-17-29(18-22,26(33)35-5)20-36-37(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,19,22H,18,20H2,1-5H3,(H,30,32,34).
What are the key properties of methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate?
methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate has a molecular weight of 518.69 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 67024504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).