prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate

C28H27NO3S — CID 11798095

IUPACprop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C=O
InChIInChI=1S/C28H27NO3S/c1-2-18-32-27(31)29-20-26(19-25(29)21-30)33-28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,21,25-26H,1,18-20H2/t25-,26-/m0/s1
InChIKeyIUWBDYJDERBKGC-UIOOFZCWSA-N
MW457.60 g/mol
LogP5.68
Rot. Bonds8

About prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 11798095) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID11798095
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Nameprop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C=O
InChIInChI=1S/C28H27NO3S/c1-2-18-32-27(31)29-20-26(19-25(29)21-30)33-28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,21,25-26H,1,18-20H2/t25-,26-/m0/s1
InChIKeyIUWBDYJDERBKGC-UIOOFZCWSA-N
XLogP5.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 11798095) is prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C=O.
What is the InChIKey of prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is IUWBDYJDERBKGC-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-2-18-32-27(31)29-20-26(19-25(29)21-30)33-28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,21,25-26H,1,18-20H2/t25-,26-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-formyl-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11798095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).