(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid

C8H13NO7S — CID 64712340

IUPAC(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C8H13NO7S/c1-16-7(11)4-17(14,15)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyQPCQXTHIWCSFFG-WDSKDSINSA-N
MW267.26 g/mol
LogP-1.99
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 64712340) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID64712340
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C8H13NO7S/c1-16-7(11)4-17(14,15)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyQPCQXTHIWCSFFG-WDSKDSINSA-N
XLogP-1.99
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999845
(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61359148
(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 64714253
(2R,4R)-4-hydroxy-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929151
(2S)-1-(cyclopropylmethylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64987540
(2S)-4-hydroxy-1-(2-methoxyethylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104978598
1-(ethylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114805196
methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 112632641
methyl 1-butylsulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632656
(2S)-1-(dipropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61143709
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid (CID 64712340) is (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid is COC(=O)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is QPCQXTHIWCSFFG-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13NO7S/c1-16-7(11)4-17(14,15)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of -1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).