methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate

C19H23NO4S — CID 124789121

IUPACmethyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)CN2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H23NO4S/c1-23-19(22)14-6-8-16(9-7-14)24-13-15(21)12-20-10-2-4-17(20)18-5-3-11-25-18/h3,5-9,11,15,17,21H,2,4,10,12-13H2,1H3/t15-,17-/m0/s1
InChIKeyHEHFHINGENINEB-RDJZCZTQSA-N
MW361.46 g/mol
LogP3.11
Rot. Bonds7

About methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate

methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate (PubChem CID 124789121) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
PubChem CID124789121
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)CN2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H23NO4S/c1-23-19(22)14-6-8-16(9-7-14)24-13-15(21)12-20-10-2-4-17(20)18-5-3-11-25-18/h3,5-9,11,15,17,21H,2,4,10,12-13H2,1H3/t15-,17-/m0/s1
InChIKeyHEHFHINGENINEB-RDJZCZTQSA-N
XLogP3.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
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dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
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1-(2-methylpropyl)-2-thiophen-2-ylpyrrolidine
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N-[4-[2-hydroxy-3-(2-phenylpyrrolidin-1-yl)propoxy]phenyl]acetamide
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methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
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methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
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1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate (CID 124789121) is methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OC[C@@H](O)CN2CCC[C@H]2c2cccs2)cc1.
What is the InChIKey of methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate?
The InChIKey is HEHFHINGENINEB-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-23-19(22)14-6-8-16(9-7-14)24-13-15(21)12-20-10-2-4-17(20)18-5-3-11-25-18/h3,5-9,11,15,17,21H,2,4,10,12-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate?
methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate has a molecular weight of 361.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate is sourced from PubChem (CID 124789121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).