benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

C26H35NO4Si — CID 46198223

IUPACbenzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(C2=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C26H35NO4Si/c1-26(2,3)32(5,6)31-19-23-16-22(21-12-14-24(29-4)15-13-21)17-27(23)25(28)30-18-20-10-8-7-9-11-20/h7-16,23H,17-19H2,1-6H3/t23-/m0/s1
InChIKeyQWXACHIQSRXOCY-QHCPKHFHSA-N
MW453.66 g/mol
LogP6.12
Rot. Bonds7

About benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 46198223) has the molecular formula C26H35NO4Si and a molecular weight of 453.66 g/mol. Its IUPAC name is benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID46198223
Molecular FormulaC26H35NO4Si
Molecular Weight453.66 g/mol
Exact Mass453.23
IUPAC Namebenzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(C2=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C26H35NO4Si/c1-26(2,3)32(5,6)31-19-23-16-22(21-12-14-24(29-4)15-13-21)17-27(23)25(28)30-18-20-10-8-7-9-11-20/h7-16,23H,17-19H2,1-6H3/t23-/m0/s1
InChIKeyQWXACHIQSRXOCY-QHCPKHFHSA-N
XLogP6.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 56.12
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 benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (CID 46198223) is benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is COc1ccc(C2=C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is QWXACHIQSRXOCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35NO4Si/c1-26(2,3)32(5,6)31-19-23-16-22(21-12-14-24(29-4)15-13-21)17-27(23)25(28)30-18-20-10-8-7-9-11-20/h7-16,23H,17-19H2,1-6H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 453.66 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 46198223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).