methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate

C23H21NO4S — CID 57332161

IUPACmethyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2cccs2)[C@H](C(=O)c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H21NO4S/c1-28-22(26)23(27)15-18(19-13-8-14-29-19)20(21(25)16-9-4-2-5-10-16)24(23)17-11-6-3-7-12-17/h2-14,18,20,27H,15H2,1H3/t18-,20+,23-/m0/s1
InChIKeyUCXXLBAIFQEATK-NOXFTYBFSA-N
MW407.49 g/mol
LogP3.86
Rot. Bonds5

About methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 57332161) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID57332161
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Namemethyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2cccs2)[C@H](C(=O)c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H21NO4S/c1-28-22(26)23(27)15-18(19-13-8-14-29-19)20(21(25)16-9-4-2-5-10-16)24(23)17-11-6-3-7-12-17/h2-14,18,20,27H,15H2,1H3/t18-,20+,23-/m0/s1
InChIKeyUCXXLBAIFQEATK-NOXFTYBFSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4S,5R)-5-(furan-2-carbonyl)-2-hydroxy-1,4-diphenylpyrrolidine-2-carboxylate
CID 57332306
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
methyl (2R,4R,5S)-1-(2-methoxy-2-oxoethyl)-3-phenyl-2,5-dithiophen-2-ylimidazolidine-4-carboxylate
CID 122209077
3-methoxy-N-(2-thiophen-2-ylcyclopropyl)benzamide
CID 110711234
methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 51670917
methyl (1R,3S,3aS,6aS)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7221359

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate (CID 57332161) is methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(O)C[C@@H](c2cccs2)[C@H](C(=O)c2ccccc2)N1c1ccccc1.
What is the InChIKey of methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is UCXXLBAIFQEATK-NOXFTYBFSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-28-22(26)23(27)15-18(19-13-8-14-29-19)20(21(25)16-9-4-2-5-10-16)24(23)17-11-6-3-7-12-17/h2-14,18,20,27H,15H2,1H3/t18-,20+,23-/m0/s1.
What are the key properties of methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57332161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).