tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate

C26H41NO6Si — CID 90345080

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(c2ccc3c(c2)COC(C)(C)O3)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H41NO6Si/c1-24(2,3)33-23(29)27-20(16-31-34(9,10)25(4,5)6)19(14-22(27)28)17-11-12-21-18(13-17)15-30-26(7,8)32-21/h11-13,19-20H,14-16H2,1-10H3
InChIKeyIPTVUDOLFOWDKG-UHFFFAOYSA-N
MW491.70 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 90345080) has the molecular formula C26H41NO6Si and a molecular weight of 491.70 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate
PubChem CID90345080
Molecular FormulaC26H41NO6Si
Molecular Weight491.70 g/mol
Exact Mass491.27
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(c2ccc3c(c2)COC(C)(C)O3)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H41NO6Si/c1-24(2,3)33-23(29)27-20(16-31-34(9,10)25(4,5)6)19(14-22(27)28)17-11-12-21-18(13-17)15-30-26(7,8)32-21/h11-13,19-20H,14-16H2,1-10H3
InChIKeyIPTVUDOLFOWDKG-UHFFFAOYSA-N
XLogP5.97
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate (CID 90345080) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC(c2ccc3c(c2)COC(C)(C)O3)C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is IPTVUDOLFOWDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO6Si/c1-24(2,3)33-23(29)27-20(16-31-34(9,10)25(4,5)6)19(14-22(27)28)17-11-12-21-18(13-17)15-30-26(7,8)32-21/h11-13,19-20H,14-16H2,1-10H3.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 491.70 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 90345080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).