methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate

C14H19NO5S — CID 115971421

IUPACmethyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)13-9-12(16)10-15(13)21(18,19)8-7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3
InChIKeyAVFXOXKXLWNFOB-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.17
Rot. Bonds5

About methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 115971421) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID115971421
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)13-9-12(16)10-15(13)21(18,19)8-7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3
InChIKeyAVFXOXKXLWNFOB-UHFFFAOYSA-N
XLogP0.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427
methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
CID 115971436
methyl 1-butylsulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632656
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
(2R,4R)-4-hydroxy-1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000827
methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 112632641
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523901
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-hydroxy-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 113444025
(2R,4R)-4-hydroxy-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000801

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate (CID 115971421) is methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is AVFXOXKXLWNFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-14(17)13-9-12(16)10-15(13)21(18,19)8-7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3.
What are the key properties of methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).