2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid

C8H15NO5S — CID 107215353

IUPAC2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C8H15NO5S/c1-6(8(11)12)15(13,14)9-4-2-3-7(9)5-10/h6-7,10H,2-5H2,1H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyXHBBEFIMIJYXDV-MLWJPKLSSA-N
MW237.28 g/mol
LogP-0.75
Rot. Bonds4

About 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid

2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid (PubChem CID 107215353) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
PubChem CID107215353
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C8H15NO5S/c1-6(8(11)12)15(13,14)9-4-2-3-7(9)5-10/h6-7,10H,2-5H2,1H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyXHBBEFIMIJYXDV-MLWJPKLSSA-N
XLogP-0.75
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid
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propan-2-yl N-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
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(1-propylsulfonylpyrrolidin-2-yl)methanol
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[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid (CID 107215353) is 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The InChIKey is XHBBEFIMIJYXDV-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-6(8(11)12)15(13,14)9-4-2-3-7(9)5-10/h6-7,10H,2-5H2,1H3,(H,11,12)/t6?,7-/m0/s1.
What are the key properties of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid has a molecular weight of 237.28 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 107215353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).