tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate

C27H39NO3Si — CID 141022403

IUPACtert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate
SMILESCN1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39NO3Si/c1-26(2,3)31-25(29)24-18-21(19-28(24)7)20-30-32(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24H,18-20H2,1-7H3
InChIKeyBAIUSGMDAWUMDB-UHFFFAOYSA-N
MW453.70 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate

tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 141022403) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID141022403
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Nametert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate
SMILESCN1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39NO3Si/c1-26(2,3)31-25(29)24-18-21(19-28(24)7)20-30-32(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24H,18-20H2,1-7H3
InChIKeyBAIUSGMDAWUMDB-UHFFFAOYSA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 54.22
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 tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate (CID 141022403) is tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate is CN1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is BAIUSGMDAWUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-26(2,3)31-25(29)24-18-21(19-28(24)7)20-30-32(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24H,18-20H2,1-7H3.
What are the key properties of tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate?
tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 453.70 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 141022403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).