prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C32H33NO4S — CID 10649820

IUPACprop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1/C=C/C(=O)OCC
InChIInChI=1S/C32H33NO4S/c1-3-22-37-31(35)33-24-29(23-28(33)20-21-30(34)36-4-2)38-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h3,5-21,28-29H,1,4,22-24H2,2H3/b21-20+/t28-,29+/m1/s1
InChIKeySRYCUYDEPZZVGW-ULZVTQFYSA-N
MW527.69 g/mol
LogP6.60
Rot. Bonds10

About prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10649820) has the molecular formula C32H33NO4S and a molecular weight of 527.69 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID10649820
Molecular FormulaC32H33NO4S
Molecular Weight527.69 g/mol
Exact Mass527.21
IUPAC Nameprop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1/C=C/C(=O)OCC
InChIInChI=1S/C32H33NO4S/c1-3-22-37-31(35)33-24-29(23-28(33)20-21-30(34)36-4-2)38-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h3,5-21,28-29H,1,4,22-24H2,2H3/b21-20+/t28-,29+/m1/s1
InChIKeySRYCUYDEPZZVGW-ULZVTQFYSA-N
XLogP6.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67879550
prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67750260
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463
prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 86750461
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57237021
prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 142665849
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11585201
ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
CID 11292027
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57051773
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 135432128

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 10649820) is prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1/C=C/C(=O)OCC.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is SRYCUYDEPZZVGW-ULZVTQFYSA-N. The full InChI is InChI=1S/C32H33NO4S/c1-3-22-37-31(35)33-24-29(23-28(33)20-21-30(34)36-4-2)38-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h3,5-21,28-29H,1,4,22-24H2,2H3/b21-20+/t28-,29+/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 527.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10649820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).