(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid

C8H13NO6S — CID 61359148

IUPAC(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H13NO6S/c1-15-7(10)5-16(13,14)9-4-2-3-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyIQLAVGQZMVLEOM-LURJTMIESA-N
MW251.26 g/mol
LogP-0.96
Rot. Bonds4

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

(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 61359148) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID61359148
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H13NO6S/c1-15-7(10)5-16(13,14)9-4-2-3-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyIQLAVGQZMVLEOM-LURJTMIESA-N
XLogP-0.96
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
methyl 2-[2-(2-oxopropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79546798
methyl 2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylacetate
CID 62274926
1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
CID 122070228
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 64712340
methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
CID 116636738
methyl 2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79547052
methyl 2-[(2R)-2-methylazetidin-1-yl]sulfonylacetate
CID 174290633
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
methyl 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylacetate
CID 55169536
methyl 1-(2-ethoxy-2-oxoethyl)sulfonylpiperidine-2-carboxylate
CID 78953815

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid (CID 61359148) is (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid is COC(=O)CS(=O)(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is IQLAVGQZMVLEOM-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO6S/c1-15-7(10)5-16(13,14)9-4-2-3-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61359148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).