prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

C28H28INO2S — CID 19427837

IUPACprop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1CI
InChIInChI=1S/C28H28INO2S/c1-2-18-32-27(31)30-21-26(19-25(30)20-29)33-28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2
InChIKeyZJSOAIZCDHHGKR-UHFFFAOYSA-N
MW569.51 g/mol
LogP6.91
Rot. Bonds8

About prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 19427837) has the molecular formula C28H28INO2S and a molecular weight of 569.51 g/mol. Its IUPAC name is prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID19427837
Molecular FormulaC28H28INO2S
Molecular Weight569.51 g/mol
Exact Mass569.09
IUPAC Nameprop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1CI
InChIInChI=1S/C28H28INO2S/c1-2-18-32-27(31)30-21-26(19-25(30)20-29)33-28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2
InChIKeyZJSOAIZCDHHGKR-UHFFFAOYSA-N
XLogP6.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 19427837) is prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1CI.
What is the InChIKey of prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is ZJSOAIZCDHHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28INO2S/c1-2-18-32-27(31)30-21-26(19-25(30)20-29)33-28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2.
What are the key properties of prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 569.51 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(iodomethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 19427837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).