tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate

C19H37NO6SSi — CID 58525453

IUPACtert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/COS(C)(=O)=O
InChIInChI=1S/C19H37NO6SSi/c1-18(2,3)25-17(21)20-13-12-16(26-28(8,9)19(4,5)6)15(20)11-10-14-24-27(7,22)23/h10-11,15-16H,12-14H2,1-9H3/b11-10+/t15-,16+/m1/s1
InChIKeySDJHALDBZOXWGW-PCCNWKQFSA-N
MW435.66 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 58525453) has the molecular formula C19H37NO6SSi and a molecular weight of 435.66 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID58525453
Molecular FormulaC19H37NO6SSi
Molecular Weight435.66 g/mol
Exact Mass435.21
IUPAC Nametert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/COS(C)(=O)=O
InChIInChI=1S/C19H37NO6SSi/c1-18(2,3)25-17(21)20-13-12-16(26-28(8,9)19(4,5)6)15(20)11-10-14-24-27(7,22)23/h10-11,15-16H,12-14H2,1-9H3/b11-10+/t15-,16+/m1/s1
InChIKeySDJHALDBZOXWGW-PCCNWKQFSA-N
XLogP3.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.92
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 58525453) is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is SDJHALDBZOXWGW-PCCNWKQFSA-N. The full InChI is InChI=1S/C19H37NO6SSi/c1-18(2,3)25-17(21)20-13-12-16(26-28(8,9)19(4,5)6)15(20)11-10-14-24-27(7,22)23/h10-11,15-16H,12-14H2,1-9H3/b11-10+/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 435.66 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58525453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).