methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

C19H21NO4S — CID 11371817

IUPACmethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-14-8-10-16(11-9-14)25(22,23)20-17(15-6-4-3-5-7-15)12-13-18(20)19(21)24-2/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyHECADQPHKHNSIJ-ZWKOTPCHSA-N
MW359.45 g/mol
LogP3.06
Rot. Bonds4

About methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate

methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 11371817) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID11371817
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-14-8-10-16(11-9-14)25(22,23)20-17(15-6-4-3-5-7-15)12-13-18(20)19(21)24-2/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyHECADQPHKHNSIJ-ZWKOTPCHSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44350469
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CID 2946735
methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
CID 53315626
methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
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Methyl 2-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 17388170
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
(5R)-5-{(1R)-2-[(4-Methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}dihydro-2(3H)-furanone
CID 9842377
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate (CID 11371817) is methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is HECADQPHKHNSIJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-8-10-16(11-9-14)25(22,23)20-17(15-6-4-3-5-7-15)12-13-18(20)19(21)24-2/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11371817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).