tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate

C32H48N2O4Si — CID 166137321

IUPACtert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate
SMILESCN(CCO[C@H]1CN2CCC[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H48N2O4Si/c1-30(2,3)38-29(35)33(7)21-22-36-26-23-32(19-14-20-34(32)24-26)25-37-39(31(4,5)6,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,26H,14,19-25H2,1-7H3/t26-,32-/m1/s1
InChIKeyDMJSSBGMDBYKCN-HVIPQOSHSA-N
MW552.83 g/mol
LogP5.05
Rot. Bonds9

About tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate (PubChem CID 166137321) has the molecular formula C32H48N2O4Si and a molecular weight of 552.83 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate
PubChem CID166137321
Molecular FormulaC32H48N2O4Si
Molecular Weight552.83 g/mol
Exact Mass552.34
IUPAC Nametert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate
SMILESCN(CCO[C@H]1CN2CCC[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H48N2O4Si/c1-30(2,3)38-29(35)33(7)21-22-36-26-23-32(19-14-20-34(32)24-26)25-37-39(31(4,5)6,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,26H,14,19-25H2,1-7H3/t26-,32-/m1/s1
InChIKeyDMJSSBGMDBYKCN-HVIPQOSHSA-N
XLogP5.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate (CID 166137321) is tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate is CN(CCO[C@H]1CN2CCC[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate?
The InChIKey is DMJSSBGMDBYKCN-HVIPQOSHSA-N. The full InChI is InChI=1S/C32H48N2O4Si/c1-30(2,3)38-29(35)33(7)21-22-36-26-23-32(19-14-20-34(32)24-26)25-37-39(31(4,5)6,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,26H,14,19-25H2,1-7H3/t26-,32-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate has a molecular weight of 552.83 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 166137321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).