propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

C22H27NO4S — CID 10739825

IUPACpropan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@@H]2CC(C)(C(=O)OC(C)C)N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H27NO4S/c1-15(2)27-21(24)22(4)14-19(20(23-22)17-8-6-5-7-9-17)28(25,26)18-12-10-16(3)11-13-18/h5-13,15,19-20,23H,14H2,1-4H3/t19-,20-,22?/m1/s1
InChIKeyLZODSLVNNMFIEB-JLMWTWJWSA-N
MW401.53 g/mol
LogP3.58
Rot. Bonds5

About propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 10739825) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID10739825
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namepropan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@@H]2CC(C)(C(=O)OC(C)C)N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H27NO4S/c1-15(2)27-21(24)22(4)14-19(20(23-22)17-8-6-5-7-9-17)28(25,26)18-12-10-16(3)11-13-18/h5-13,15,19-20,23H,14H2,1-4H3/t19-,20-,22?/m1/s1
InChIKeyLZODSLVNNMFIEB-JLMWTWJWSA-N
XLogP3.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-diphenylpyrrolidine
CID 157385773
(2S,4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,5-diphenyloxolane
CID 177499409
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 10642456
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 16766012
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361420
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (CID 10739825) is propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)[C@@H]2CC(C)(C(=O)OC(C)C)N[C@@H]2c2ccccc2)cc1.
What is the InChIKey of propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is LZODSLVNNMFIEB-JLMWTWJWSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15(2)27-21(24)22(4)14-19(20(23-22)17-8-6-5-7-9-17)28(25,26)18-12-10-16(3)11-13-18/h5-13,15,19-20,23H,14H2,1-4H3/t19-,20-,22?/m1/s1.
What are the key properties of propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10739825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).