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

C19H21NO5S — CID 15386103

IUPACmethyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@](O)(c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-14-8-10-16(11-9-14)26(23,24)20-13-19(22,12-17(20)18(21)25-2)15-6-4-3-5-7-15/h3-11,17,22H,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyRMJNOSNWKIMSMW-HKUYNNGSSA-N
MW375.45 g/mol
LogP1.82
Rot. Bonds4

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

methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate (PubChem CID 15386103) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
PubChem CID15386103
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@](O)(c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-14-8-10-16(11-9-14)26(23,24)20-13-19(22,12-17(20)18(21)25-2)15-6-4-3-5-7-15/h3-11,17,22H,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyRMJNOSNWKIMSMW-HKUYNNGSSA-N
XLogP1.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
4-hydroxy-2-methoxycarbonyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylic acid
CID 67051500
methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
CID 7997286
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139095675
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate (CID 15386103) is methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@](O)(c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is RMJNOSNWKIMSMW-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-8-10-16(11-9-14)26(23,24)20-13-19(22,12-17(20)18(21)25-2)15-6-4-3-5-7-15/h3-11,17,22H,12-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15386103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).