2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate

C29H29NO4S — CID 10767312

IUPAC2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C29H29NO4S/c1-3-19-34-28(32)30-21-25(20-26(30)27(31)33-2)35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,25-26H,1,19-21H2,2H3/t25-,26-/m0/s1
InChIKeyXZTCPANRAPUTGA-UIOOFZCWSA-N
MW487.62 g/mol
LogP5.65
Rot. Bonds8

About 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 10767312) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID10767312
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Name2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C29H29NO4S/c1-3-19-34-28(32)30-21-25(20-26(30)27(31)33-2)35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,25-26H,1,19-21H2,2H3/t25-,26-/m0/s1
InChIKeyXZTCPANRAPUTGA-UIOOFZCWSA-N
XLogP5.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate (CID 10767312) is 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is XZTCPANRAPUTGA-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-3-19-34-28(32)30-21-25(20-26(30)27(31)33-2)35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h3-18,25-26H,1,19-21H2,2H3/t25-,26-/m0/s1.
What are the key properties of 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 487.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-prop-2-enyl (2S,4S)-4-tritylsulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10767312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).