tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate

C44H64N2O6Si — CID 57160586

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
SMILESCN(CC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C44H64N2O6Si/c1-41(2,3)50-39(47)45(10)31-33(38-30-37(52-53(11,12)43(7,8)9)32-46(38)40(48)51-42(4,5)6)28-29-49-44(34-22-16-13-17-23-34,35-24-18-14-19-25-35)36-26-20-15-21-27-36/h13-27,33,37-38H,28-32H2,1-12H3/t33?,37-,38+/m1/s1
InChIKeyAJMVRGASHSIJLO-WYCUFSIWSA-N
MW745.09 g/mol
LogP10.27
Rot. Bonds12

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57160586) has the molecular formula C44H64N2O6Si and a molecular weight of 745.09 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
PubChem CID57160586
Molecular FormulaC44H64N2O6Si
Molecular Weight745.09 g/mol
Exact Mass744.45
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
SMILESCN(CC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C44H64N2O6Si/c1-41(2,3)50-39(47)45(10)31-33(38-30-37(52-53(11,12)43(7,8)9)32-46(38)40(48)51-42(4,5)6)28-29-49-44(34-22-16-13-17-23-34,35-24-18-14-19-25-35)36-26-20-15-21-27-36/h13-27,33,37-38H,28-32H2,1-12H3/t33?,37-,38+/m1/s1
InChIKeyAJMVRGASHSIJLO-WYCUFSIWSA-N
XLogP10.27
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 ≤ 510.27
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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate (CID 57160586) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate is CN(CC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AJMVRGASHSIJLO-WYCUFSIWSA-N. The full InChI is InChI=1S/C44H64N2O6Si/c1-41(2,3)50-39(47)45(10)31-33(38-30-37(52-53(11,12)43(7,8)9)32-46(38)40(48)51-42(4,5)6)28-29-49-44(34-22-16-13-17-23-34,35-24-18-14-19-25-35)36-26-20-15-21-27-36/h13-27,33,37-38H,28-32H2,1-12H3/t33?,37-,38+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 745.09 g/mol, XLogP of 10.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57160586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).