2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid

C9H17NO5S — CID 102778344

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCC1CCN(S(=O)(=O)C(C)C(=O)O)C1CO
InChIInChI=1S/C9H17NO5S/c1-6-3-4-10(8(6)5-11)16(14,15)7(2)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyOUZUASBGYQUDMC-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.51
Rot. Bonds4

About 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid (PubChem CID 102778344) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
PubChem CID102778344
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCC1CCN(S(=O)(=O)C(C)C(=O)O)C1CO
InChIInChI=1S/C9H17NO5S/c1-6-3-4-10(8(6)5-11)16(14,15)7(2)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyOUZUASBGYQUDMC-UHFFFAOYSA-N
XLogP-0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid (CID 102778344) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid is CC1CCN(S(=O)(=O)C(C)C(=O)O)C1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid?
The InChIKey is OUZUASBGYQUDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6-3-4-10(8(6)5-11)16(14,15)7(2)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 102778344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).