[(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate

C28H39FO4Si — CID 91130944

IUPAC[(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C28H39FO4Si/c1-28(2,3)34(5,6)32-19-22-17-25(18-26(22)21-8-7-9-23(29)16-21)33-27(30)15-12-20-10-13-24(31-4)14-11-20/h7-11,13-14,16,22,25-26H,12,15,17-19H2,1-6H3/t22-,25+,26-/m1/s1
InChIKeyLYVYRADPFBRQCF-ZSQFBXSQSA-N
MW486.70 g/mol
LogP6.89
Rot. Bonds9

About [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate

[(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 91130944) has the molecular formula C28H39FO4Si and a molecular weight of 486.70 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate
PubChem CID91130944
Molecular FormulaC28H39FO4Si
Molecular Weight486.70 g/mol
Exact Mass486.26
IUPAC Name[(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C28H39FO4Si/c1-28(2,3)34(5,6)32-19-22-17-25(18-26(22)21-8-7-9-23(29)16-21)33-27(30)15-12-20-10-13-24(31-4)14-11-20/h7-11,13-14,16,22,25-26H,12,15,17-19H2,1-6H3/t22-,25+,26-/m1/s1
InChIKeyLYVYRADPFBRQCF-ZSQFBXSQSA-N
XLogP6.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate (CID 91130944) is [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)O[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is LYVYRADPFBRQCF-ZSQFBXSQSA-N. The full InChI is InChI=1S/C28H39FO4Si/c1-28(2,3)34(5,6)32-19-22-17-25(18-26(22)21-8-7-9-23(29)16-21)33-27(30)15-12-20-10-13-24(31-4)14-11-20/h7-11,13-14,16,22,25-26H,12,15,17-19H2,1-6H3/t22-,25+,26-/m1/s1.
What are the key properties of [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate?
[(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 486.70 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 91130944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).