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

C29H32F2N2O5Si — CID 102483289

IUPACmethyl (1S,4R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)C1(F)F
InChIInChI=1S/C29H32F2N2O5Si/c1-20-18-33(26(36)32-24(20)34)23-16-17-28(25(35)37-5,29(23,30)31)19-38-39(27(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,23H,19H2,1-5H3,(H,32,34,36)/t23-,28+/m1/s1
InChIKeyRSQMBRLXNWHAQH-LXFBAYGMSA-N
MW554.67 g/mol
LogP3.33
Rot. Bonds7

About 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

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 (PubChem CID 102483289) has the molecular formula C29H32F2N2O5Si and a molecular weight of 554.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,4R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
PubChem CID102483289
Molecular FormulaC29H32F2N2O5Si
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Namemethyl (1S,4R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)C1(F)F
InChIInChI=1S/C29H32F2N2O5Si/c1-20-18-33(26(36)32-24(20)34)23-16-17-28(25(35)37-5,29(23,30)31)19-38-39(27(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,23H,19H2,1-5H3,(H,32,34,36)/t23-,28+/m1/s1
InChIKeyRSQMBRLXNWHAQH-LXFBAYGMSA-N
XLogP3.33
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.33
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)C1(F)F.
What is the InChIKey of 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?
The InChIKey is RSQMBRLXNWHAQH-LXFBAYGMSA-N. The full InChI is InChI=1S/C29H32F2N2O5Si/c1-20-18-33(26(36)32-24(20)34)23-16-17-28(25(35)37-5,29(23,30)31)19-38-39(27(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,23H,19H2,1-5H3,(H,32,34,36)/t23-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.67 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102483289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).