tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate

C29H31NO2S — CID 139757516

IUPACtert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H31NO2S/c1-28(2,3)32-27(31)30-20-19-23(21-30)22-33-29(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22H,19-21H2,1-3H3
InChIKeyPCLLKCIRHNGCDU-UHFFFAOYSA-N
MW457.64 g/mol
LogP7.24
Rot. Bonds5

About tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate

tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate (PubChem CID 139757516) has the molecular formula C29H31NO2S and a molecular weight of 457.64 g/mol. Its IUPAC name is tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
PubChem CID139757516
Molecular FormulaC29H31NO2S
Molecular Weight457.64 g/mol
Exact Mass457.21
IUPAC Nametert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H31NO2S/c1-28(2,3)32-27(31)30-20-19-23(21-30)22-33-29(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22H,19-21H2,1-3H3
InChIKeyPCLLKCIRHNGCDU-UHFFFAOYSA-N
XLogP7.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-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

Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
tert-butyl 3-(2-phenylpropan-2-yl)imidazolidine-1-carboxylate
CID 11822401
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate (CID 139757516) is tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate?
The InChIKey is PCLLKCIRHNGCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2S/c1-28(2,3)32-27(31)30-20-19-23(21-30)22-33-29(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22H,19-21H2,1-3H3.
What are the key properties of tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate?
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate has a molecular weight of 457.64 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139757516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).