tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate

C29H31NO3S — CID 22321912

IUPACtert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)C1C=O
InChIInChI=1S/C29H31NO3S/c1-28(2,3)33-27(32)30-20-19-26(25(30)21-31)34-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26H,19-20H2,1-3H3
InChIKeyWUXXBDUVZZYOJJ-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate

tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 22321912) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID22321912
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Nametert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)C1C=O
InChIInChI=1S/C29H31NO3S/c1-28(2,3)33-27(32)30-20-19-26(25(30)21-31)34-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26H,19-20H2,1-3H3
InChIKeyWUXXBDUVZZYOJJ-UHFFFAOYSA-N
XLogP6.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-formyl-3-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 tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate (CID 22321912) is tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)C1C=O.
What is the InChIKey of tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is WUXXBDUVZZYOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-28(2,3)33-27(32)30-20-19-26(25(30)21-31)34-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26H,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate?
tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-3-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22321912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).