tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate

C22H27NO4S — CID 134971791

IUPACtert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-16-10-12-18(13-11-16)28(25,26)23-14-19(17-8-6-5-7-9-17)20(15-23)21(24)27-22(2,3)4/h5-13,19-20H,14-15H2,1-4H3/t19-,20?/m0/s1
InChIKeyJTGNLIIZFYDQJY-XJDOXCRVSA-N
MW401.53 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate

tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate (PubChem CID 134971791) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate
PubChem CID134971791
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nametert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-16-10-12-18(13-11-16)28(25,26)23-14-19(17-8-6-5-7-9-17)20(15-23)21(24)27-22(2,3)4/h5-13,19-20H,14-15H2,1-4H3/t19-,20?/m0/s1
InChIKeyJTGNLIIZFYDQJY-XJDOXCRVSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-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

Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
[(3S,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395281
[(3R,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395282
tert-butyl (2S)-2-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 162405572
tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 162405573
tert-butyl (2S)-2-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 162405574
N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
CID 11120863
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate (CID 134971791) is tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is JTGNLIIZFYDQJY-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-16-10-12-18(13-11-16)28(25,26)23-14-19(17-8-6-5-7-9-17)20(15-23)21(24)27-22(2,3)4/h5-13,19-20H,14-15H2,1-4H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate?
tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 134971791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).