3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid

C9H17NO5S — CID 28773475

IUPAC3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCC(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H17NO5S/c1-7-5-10(6-8(2)15-7)16(13,14)4-3-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
InChIKeyWVBHYLUPMCHKBS-OCAPTIKFSA-N
MW251.30 g/mol
LogP-0.10
Rot. Bonds4

About 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid (PubChem CID 28773475) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid
PubChem CID28773475
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCC(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H17NO5S/c1-7-5-10(6-8(2)15-7)16(13,14)4-3-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
InChIKeyWVBHYLUPMCHKBS-OCAPTIKFSA-N
XLogP-0.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Morpholinylsulfonyl)propanoic acid
CID 4962731
2-(((2R,6S)-2,6-dimethylmorpholin-4-yl)sulfonyl)ethan-1-ol
CID 104959533
3-Methyl-2-(morpholin-4-ylsulfonylmethyl)butanoic acid
CID 22910321
(2S)-2-methyl-3-morpholin-4-ylsulfonylpropanoic acid
CID 42035723
3-[Dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]-2-hydroxypropane-1-sulfonate
CID 59280962
2-Methyl-2-(morpholine-4-sulfonyl)-propionic acid
CID 59634256
3-[4-(2-Acetyloxyethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
CID 102151748
2-Acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040773
2-(2,2-Dimethylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040774
3-Morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid
CID 129040779
2-(2-Methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040780
2-(4-Methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid (CID 28773475) is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid is C[C@@H]1CN(S(=O)(=O)CCC(=O)O)C[C@H](C)O1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid?
The InChIKey is WVBHYLUPMCHKBS-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-7-5-10(6-8(2)15-7)16(13,14)4-3-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+.
What are the key properties of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid?
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpropanoic acid is sourced from PubChem (CID 28773475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).