tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate

C26H36NO3Si+ — CID 102074695

IUPACtert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1
InChIInChI=1S/C26H36NO3Si/c1-25(2,3)30-24(28)27-19-13-14-21(27)20-29-31(26(4,5)6,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18H,13-14,19-20H2,1-6H3/q+1
InChIKeyJNYJTMDFCAAOPU-UHFFFAOYSA-N
MW438.66 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate

tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate (PubChem CID 102074695) has the molecular formula C26H36NO3Si+ and a molecular weight of 438.66 g/mol. Its IUPAC name is tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
PubChem CID102074695
Molecular FormulaC26H36NO3Si+
Molecular Weight438.66 g/mol
Exact Mass438.25
IUPAC Nametert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1
InChIInChI=1S/C26H36NO3Si/c1-25(2,3)30-24(28)27-19-13-14-21(27)20-29-31(26(4,5)6,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18H,13-14,19-20H2,1-6H3/q+1
InChIKeyJNYJTMDFCAAOPU-UHFFFAOYSA-N
XLogP4.75
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pyrrole-1-carboxylate
CID 135016292
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 86086582
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate
CID 142425883
tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate
CID 46932889
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
tert-butyl 2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoate
CID 69060280
tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11329701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate (CID 102074695) is tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?
The InChIKey is JNYJTMDFCAAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NO3Si/c1-25(2,3)30-24(28)27-19-13-14-21(27)20-29-31(26(4,5)6,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18H,13-14,19-20H2,1-6H3/q+1.
What are the key properties of tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?
tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate has a molecular weight of 438.66 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate is sourced from PubChem (CID 102074695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).