4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid

C11H22N2O5S — CID 66054216

IUPAC4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid
SMILESCN(C)CC1CC(O)CN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H22N2O5S/c1-12(2)7-9-6-10(14)8-13(9)19(17,18)5-3-4-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyAVWXGOUOZMMVPY-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.82
Rot. Bonds7

About 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid

4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid (PubChem CID 66054216) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid
PubChem CID66054216
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid
SMILESCN(C)CC1CC(O)CN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H22N2O5S/c1-12(2)7-9-6-10(14)8-13(9)19(17,18)5-3-4-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyAVWXGOUOZMMVPY-UHFFFAOYSA-N
XLogP-0.82
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid (CID 66054216) is 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid is CN(C)CC1CC(O)CN1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid?
The InChIKey is AVWXGOUOZMMVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-12(2)7-9-6-10(14)8-13(9)19(17,18)5-3-4-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid?
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid has a molecular weight of 294.37 g/mol, XLogP of -0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 66054216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).