2-piperidin-3-yl-3-sulfopropanoic acid

C8H15NO5S — CID 54368864

IUPAC2-piperidin-3-yl-3-sulfopropanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)C1CCCNC1
InChIInChI=1S/C8H15NO5S/c10-8(11)7(5-15(12,13)14)6-2-1-3-9-4-6/h6-7,9H,1-5H2,(H,10,11)(H,12,13,14)
InChIKeyURSKYMNUQONCLA-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.43
Rot. Bonds4

About 2-piperidin-3-yl-3-sulfopropanoic acid

2-piperidin-3-yl-3-sulfopropanoic acid (PubChem CID 54368864) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-piperidin-3-yl-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-piperidin-3-yl-3-sulfopropanoic acid
PubChem CID54368864
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-piperidin-3-yl-3-sulfopropanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)C1CCCNC1
InChIInChI=1S/C8H15NO5S/c10-8(11)7(5-15(12,13)14)6-2-1-3-9-4-6/h6-7,9H,1-5H2,(H,10,11)(H,12,13,14)
InChIKeyURSKYMNUQONCLA-UHFFFAOYSA-N
XLogP-0.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3R)-pyrrolidin-3-yl]butanoic acid
CID 96735707
2-[(3S)-pyrrolidin-3-yl]butanoic acid
CID 166105507
2-(1-piperidin-3-ylethylsulfamoyl)propanoic acid
CID 62047248
3-piperidin-3-ylbutanoic acid
CID 71691534
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
N-ethyl-N-(1-ethylsulfonylpropan-2-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119786203
3-piperidin-1-yl-2-pyrrolidin-3-ylpropanoic acid
CID 117238153
(3R)-3-[(3S)-piperidin-3-yl]pentanoic acid
CID 95732457
piperidin-3-ylmethanediol
CID 5231808
2-[[(3S)-piperidin-3-yl]sulfamoyl]propanoic acid
CID 104982569
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
1-amino-1-piperidin-3-ylpropan-2-one
CID 129030594

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-yl-3-sulfopropanoic acid?
The IUPAC name of 2-piperidin-3-yl-3-sulfopropanoic acid (CID 54368864) is 2-piperidin-3-yl-3-sulfopropanoic acid.
What is the SMILES notation for 2-piperidin-3-yl-3-sulfopropanoic acid?
The canonical SMILES for 2-piperidin-3-yl-3-sulfopropanoic acid is O=C(O)C(CS(=O)(=O)O)C1CCCNC1.
What is the InChIKey of 2-piperidin-3-yl-3-sulfopropanoic acid?
The InChIKey is URSKYMNUQONCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c10-8(11)7(5-15(12,13)14)6-2-1-3-9-4-6/h6-7,9H,1-5H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-piperidin-3-yl-3-sulfopropanoic acid?
2-piperidin-3-yl-3-sulfopropanoic acid has a molecular weight of 237.28 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-3-yl-3-sulfopropanoic acid is sourced from PubChem (CID 54368864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).