dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate

C14H17NO4S — CID 102373546

IUPACdimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(Sc2ccccc2)N1C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-18-13(16)11-8-9-12(15(11)14(17)19-2)20-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12?/m0/s1
InChIKeyWKJUMAUULDEOEO-PXYINDEMSA-N
MW295.36 g/mol
LogP2.51
Rot. Bonds3

About dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate

dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 102373546) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID102373546
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namedimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(Sc2ccccc2)N1C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-18-13(16)11-8-9-12(15(11)14(17)19-2)20-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12?/m0/s1
InChIKeyWKJUMAUULDEOEO-PXYINDEMSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 10553240
dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11053097
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
dimethyl (2S,5S)-5-propylpyrrolidine-1,2-dicarboxylate
CID 14523837
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 122231297

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate (CID 102373546) is dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC(Sc2ccccc2)N1C(=O)OC.
What is the InChIKey of dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is WKJUMAUULDEOEO-PXYINDEMSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-18-13(16)11-8-9-12(15(11)14(17)19-2)20-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102373546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).