tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate

C42H55NO6Si — CID 59032022

IUPACtert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@H](OC(=O)CO[Si](C)(C)C(C)(C)C)C1=CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C42H55NO6Si/c1-40(2,3)49-39(45)43-28-18-25-36(43)38(47-37(44)30-46-50(7,8)41(4,5)6)31-26-27-35(29-31)48-42(32-19-12-9-13-20-32,33-21-14-10-15-22-33)34-23-16-11-17-24-34/h9-17,19-24,26,35-36,38H,18,25,27-30H2,1-8H3/t35-,36+,38-/m1/s1
InChIKeyLWKPQDMCKONILP-KAVYFVQBSA-N
MW697.99 g/mol
LogP9.42
Rot. Bonds11

About tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 59032022) has the molecular formula C42H55NO6Si and a molecular weight of 697.99 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID59032022
Molecular FormulaC42H55NO6Si
Molecular Weight697.99 g/mol
Exact Mass697.38
IUPAC Nametert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@H](OC(=O)CO[Si](C)(C)C(C)(C)C)C1=CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C42H55NO6Si/c1-40(2,3)49-39(45)43-28-18-25-36(43)38(47-37(44)30-46-50(7,8)41(4,5)6)31-26-27-35(29-31)48-42(32-19-12-9-13-20-32,33-21-14-10-15-22-33)34-23-16-11-17-24-34/h9-17,19-24,26,35-36,38H,18,25,27-30H2,1-8H3/t35-,36+,38-/m1/s1
InChIKeyLWKPQDMCKONILP-KAVYFVQBSA-N
XLogP9.42
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate (CID 59032022) is tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@H](OC(=O)CO[Si](C)(C)C(C)(C)C)C1=CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LWKPQDMCKONILP-KAVYFVQBSA-N. The full InChI is InChI=1S/C42H55NO6Si/c1-40(2,3)49-39(45)43-28-18-25-36(43)38(47-37(44)30-46-50(7,8)41(4,5)6)31-26-27-35(29-31)48-42(32-19-12-9-13-20-32,33-21-14-10-15-22-33)34-23-16-11-17-24-34/h9-17,19-24,26,35-36,38H,18,25,27-30H2,1-8H3/t35-,36+,38-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 697.99 g/mol, XLogP of 9.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(R)-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-[(4R)-4-trityloxycyclopenten-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59032022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).