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

C29H28BrNO3S — CID 56600463

IUPACprop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)CBr
InChIInChI=1S/C29H28BrNO3S/c1-2-18-34-28(33)31-21-25(19-26(31)27(32)20-30)35-29(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/t25-,26-/m0/s1
InChIKeyXXTLFNGYCKILFG-UIOOFZCWSA-N
MW550.52 g/mol
LogP6.44
Rot. Bonds9

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

prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 56600463) has the molecular formula C29H28BrNO3S and a molecular weight of 550.52 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID56600463
Molecular FormulaC29H28BrNO3S
Molecular Weight550.52 g/mol
Exact Mass549.10
IUPAC Nameprop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)CBr
InChIInChI=1S/C29H28BrNO3S/c1-2-18-34-28(33)31-21-25(19-26(31)27(32)20-30)35-29(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/t25-,26-/m0/s1
InChIKeyXXTLFNGYCKILFG-UIOOFZCWSA-N
XLogP6.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 56600463) is prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)CBr.
What is the InChIKey of prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is XXTLFNGYCKILFG-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H28BrNO3S/c1-2-18-34-28(33)31-21-25(19-26(31)27(32)20-30)35-29(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/t25-,26-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 550.52 g/mol, XLogP of 6.44, 9 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-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 56600463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).