tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate

C44H64N2O6Si — CID 67885543

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate
SMILESCN(CC(CCC1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H64N2O6Si/c1-41(2,3)50-39(47)45(10)31-37(29-28-36-30-38(52-53(11,12)43(7,8)9)32-46(36)40(48)51-42(4,5)6)49-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-27,36-38H,28-32H2,1-12H3
InChIKeyIUZFZHAHROKFQY-UHFFFAOYSA-N
MW745.09 g/mol
LogP10.41
Rot. Bonds12

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate (PubChem CID 67885543) has the molecular formula C44H64N2O6Si and a molecular weight of 745.09 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate
PubChem CID67885543
Molecular FormulaC44H64N2O6Si
Molecular Weight745.09 g/mol
Exact Mass744.45
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate
SMILESCN(CC(CCC1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H64N2O6Si/c1-41(2,3)50-39(47)45(10)31-37(29-28-36-30-38(52-53(11,12)43(7,8)9)32-46(36)40(48)51-42(4,5)6)49-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-27,36-38H,28-32H2,1-12H3
InChIKeyIUZFZHAHROKFQY-UHFFFAOYSA-N
XLogP10.41
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.09
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate (CID 67885543) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate is CN(CC(CCC1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate?
The InChIKey is IUZFZHAHROKFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O6Si/c1-41(2,3)50-39(47)45(10)31-37(29-28-36-30-38(52-53(11,12)43(7,8)9)32-46(36)40(48)51-42(4,5)6)49-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-27,36-38H,28-32H2,1-12H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate has a molecular weight of 745.09 g/mol, XLogP of 10.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trityloxybutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67885543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).