benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate

C23H34F3NO4Si — CID 163872835

IUPACbenzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate
SMILESCC[Si](CC)(CC)OC[C@H]1[C@@H](CC(=O)C(F)(F)F)C[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H34F3NO4Si/c1-5-32(6-2,7-3)31-16-20-19(14-21(28)23(24,25)26)13-17(4)27(20)22(29)30-15-18-11-9-8-10-12-18/h8-12,17,19-20H,5-7,13-16H2,1-4H3/t17-,19-,20+/m1/s1
InChIKeyJVPMRDUBQBOEOM-RLLQIKCJSA-N
MW473.61 g/mol
LogP5.95
Rot. Bonds10

About benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate

benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 163872835) has the molecular formula C23H34F3NO4Si and a molecular weight of 473.61 g/mol. Its IUPAC name is benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID163872835
Molecular FormulaC23H34F3NO4Si
Molecular Weight473.61 g/mol
Exact Mass473.22
IUPAC Namebenzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate
SMILESCC[Si](CC)(CC)OC[C@H]1[C@@H](CC(=O)C(F)(F)F)C[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H34F3NO4Si/c1-5-32(6-2,7-3)31-16-20-19(14-21(28)23(24,25)26)13-17(4)27(20)22(29)30-15-18-11-9-8-10-12-18/h8-12,17,19-20H,5-7,13-16H2,1-4H3/t17-,19-,20+/m1/s1
InChIKeyJVPMRDUBQBOEOM-RLLQIKCJSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.95
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 benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate (CID 163872835) is benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate is CC[Si](CC)(CC)OC[C@H]1[C@@H](CC(=O)C(F)(F)F)C[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is JVPMRDUBQBOEOM-RLLQIKCJSA-N. The full InChI is InChI=1S/C23H34F3NO4Si/c1-5-32(6-2,7-3)31-16-20-19(14-21(28)23(24,25)26)13-17(4)27(20)22(29)30-15-18-11-9-8-10-12-18/h8-12,17,19-20H,5-7,13-16H2,1-4H3/t17-,19-,20+/m1/s1.
What are the key properties of benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163872835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).