tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate

C28H49NO4Si — CID 123417819

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate
SMILESCCCCC1=C(OC2CN(C(=O)OC(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)CC(CC)=CC=C1
InChIInChI=1S/C28H49NO4Si/c1-11-13-16-22-17-14-15-21(12-2)18-23(22)31-24-19-29(26(30)32-27(3,4)5)20-25(24)33-34(9,10)28(6,7)8/h14-15,17,24-25H,11-13,16,18-20H2,1-10H3
InChIKeyDAQYDHSUCSCRMF-UHFFFAOYSA-N
MW491.79 g/mol
LogP7.75
Rot. Bonds8

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate (PubChem CID 123417819) has the molecular formula C28H49NO4Si and a molecular weight of 491.79 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate
PubChem CID123417819
Molecular FormulaC28H49NO4Si
Molecular Weight491.79 g/mol
Exact Mass491.34
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate
SMILESCCCCC1=C(OC2CN(C(=O)OC(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)CC(CC)=CC=C1
InChIInChI=1S/C28H49NO4Si/c1-11-13-16-22-17-14-15-21(12-2)18-23(22)31-24-19-29(26(30)32-27(3,4)5)20-25(24)33-34(9,10)28(6,7)8/h14-15,17,24-25H,11-13,16,18-20H2,1-10H3
InChIKeyDAQYDHSUCSCRMF-UHFFFAOYSA-N
XLogP7.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 57.75
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 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate (CID 123417819) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate is CCCCC1=C(OC2CN(C(=O)OC(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)CC(CC)=CC=C1.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is DAQYDHSUCSCRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO4Si/c1-11-13-16-22-17-14-15-21(12-2)18-23(22)31-24-19-29(26(30)32-27(3,4)5)20-25(24)33-34(9,10)28(6,7)8/h14-15,17,24-25H,11-13,16,18-20H2,1-10H3.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 491.79 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(2-butyl-6-ethylcyclohepta-1,3,5-trien-1-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 123417819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).