methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate

C13H19NO3S — CID 51670917

IUPACmethyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](CO)[C@H](c2cccs2)N1C
InChIInChI=1S/C13H19NO3S/c1-13(12(16)17-3)7-9(8-15)11(14(13)2)10-5-4-6-18-10/h4-6,9,11,15H,7-8H2,1-3H3/t9-,11+,13-/m0/s1
InChIKeyKKFUGEBPCPHMNW-NDMJEZRESA-N
MW269.37 g/mol
LogP1.66
Rot. Bonds3

About methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 51670917) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID51670917
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](CO)[C@H](c2cccs2)N1C
InChIInChI=1S/C13H19NO3S/c1-13(12(16)17-3)7-9(8-15)11(14(13)2)10-5-4-6-18-10/h4-6,9,11,15H,7-8H2,1-3H3/t9-,11+,13-/m0/s1
InChIKeyKKFUGEBPCPHMNW-NDMJEZRESA-N
XLogP1.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
CID 18526282
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-propyl-2-thiophen-2-ylpiperidin-3-yl]-2-methoxyacetamide
CID 125418298
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
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(2-hydroxyethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
CID 26394828
methyl (1S,3S,3aS,6aR)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720760
methyl 3-(2-oxo-4-thiophen-2-ylimidazolidin-1-yl)propanoate
CID 116980356
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 51670917) is methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@@H](CO)[C@H](c2cccs2)N1C.
What is the InChIKey of methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is KKFUGEBPCPHMNW-NDMJEZRESA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(12(16)17-3)7-9(8-15)11(14(13)2)10-5-4-6-18-10/h4-6,9,11,15H,7-8H2,1-3H3/t9-,11+,13-/m0/s1.
What are the key properties of methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51670917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).