ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C16H23NO6S — CID 11013751

IUPACethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC1(O)COC
InChIInChI=1S/C16H23NO6S/c1-4-23-15(18)14-16(19,11-22-3)9-10-17(14)24(20,21)13-7-5-12(2)6-8-13/h5-8,14,19H,4,9-11H2,1-3H3
InChIKeyXQXHIMNNARAFMW-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.70
Rot. Bonds6

About ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11013751) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11013751
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Nameethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC1(O)COC
InChIInChI=1S/C16H23NO6S/c1-4-23-15(18)14-16(19,11-22-3)9-10-17(14)24(20,21)13-7-5-12(2)6-8-13/h5-8,14,19H,4,9-11H2,1-3H3
InChIKeyXQXHIMNNARAFMW-UHFFFAOYSA-N
XLogP0.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
(S)-7-(Toluene-4-sulfonyl)-1,4-dioxa-7-aza-spiro[4.4]nonane-8-carboxylic acid methyl ester
CID 44576587
(S)-2-(Toluene-4-sulfonyl)-6,10-dioxa-2-aza-spiro[4.5]decane-3-carboxylic acid methyl ester
CID 44576614

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11013751) is ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC1(O)COC.
What is the InChIKey of ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XQXHIMNNARAFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-4-23-15(18)14-16(19,11-22-3)9-10-17(14)24(20,21)13-7-5-12(2)6-8-13/h5-8,14,19H,4,9-11H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11013751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).