2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid

C29H33NO3Si — CID 174056820

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCc1ccccc1C1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C29H33NO3Si/c1-22-13-11-12-18-27(22)23-19-24(30(20-23)28(31)32)21-33-34(29(2,3)4,25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-19,24H,20-21H2,1-4H3,(H,31,32)
InChIKeyCUFFSQZGDYPAFE-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.32
Rot. Bonds6

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 174056820) has the molecular formula C29H33NO3Si and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID174056820
Molecular FormulaC29H33NO3Si
Molecular Weight471.67 g/mol
Exact Mass471.22
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCc1ccccc1C1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C29H33NO3Si/c1-22-13-11-12-18-27(22)23-19-24(30(20-23)28(31)32)21-33-34(29(2,3)4,25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-19,24H,20-21H2,1-4H3,(H,31,32)
InChIKeyCUFFSQZGDYPAFE-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid
CID 174107446
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylic acid
CID 155658340
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-2,6-dihydropyridine-1-carboxylic acid
CID 162091438
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 174056820) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid is Cc1ccccc1C1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)O)C1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is CUFFSQZGDYPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3Si/c1-22-13-11-12-18-27(22)23-19-24(30(20-23)28(31)32)21-33-34(29(2,3)4,25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-19,24H,20-21H2,1-4H3,(H,31,32).
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 471.67 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174056820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).