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

C22H27NO3Si — CID 175513953

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OCC1C=CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3Si/c1-22(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-17-18-11-10-16-23(18)21(24)25/h4-15,18H,16-17H2,1-3H3,(H,24,25)
InChIKeySRMXVLASFNVXNR-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.48
Rot. Bonds5

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

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 175513953) has the molecular formula C22H27NO3Si and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID175513953
Molecular FormulaC22H27NO3Si
Molecular Weight381.55 g/mol
Exact Mass381.18
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OCC1C=CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3Si/c1-22(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-17-18-11-10-16-23(18)21(24)25/h4-15,18H,16-17H2,1-3H3,(H,24,25)
InChIKeySRMXVLASFNVXNR-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid (CID 175513953) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)[Si](OCC1C=CCN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is SRMXVLASFNVXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3Si/c1-22(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-17-18-11-10-16-23(18)21(24)25/h4-15,18H,16-17H2,1-3H3,(H,24,25).
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 381.55 g/mol, XLogP of 3.48, 5 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]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 175513953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).