ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C29H31NO6S — CID 11785734

IUPACethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](COCc2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H31NO6S/c1-3-36-29(32)26-25(20-35-19-23-12-8-5-9-13-23)27(37(33,34)24-16-14-21(2)15-17-24)28(31)30(26)18-22-10-6-4-7-11-22/h4-17,25-27H,3,18-20H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyGMTXVJLLXYTCRC-PVHODMMVSA-N
MW521.64 g/mol
LogP3.94
Rot. Bonds10

About ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 11785734) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID11785734
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Nameethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](COCc2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H31NO6S/c1-3-36-29(32)26-25(20-35-19-23-12-8-5-9-13-23)27(37(33,34)24-16-14-21(2)15-17-24)28(31)30(26)18-22-10-6-4-7-11-22/h4-17,25-27H,3,18-20H2,1-2H3/t25-,26+,27+/m1/s1
InChIKeyGMTXVJLLXYTCRC-PVHODMMVSA-N
XLogP3.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-benzyl-6-hydroxy-3-(4-methylphenyl)sulfonyl-4-phenylpiperidin-2-one
CID 101169796
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 45142413
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
ethyl 4-oxo-1-phenyl-3-phenylmethoxyazetidine-2-carboxylate
CID 102569820
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 11785734) is ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](COCc2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is GMTXVJLLXYTCRC-PVHODMMVSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-3-36-29(32)26-25(20-35-19-23-12-8-5-9-13-23)27(37(33,34)24-16-14-21(2)15-17-24)28(31)30(26)18-22-10-6-4-7-11-22/h4-17,25-27H,3,18-20H2,1-2H3/t25-,26+,27+/m1/s1.
What are the key properties of ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11785734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).