3-pyrrolidin-1-yl-2-sulfopropanoic acid

C7H13NO5S — CID 88822856

IUPAC3-pyrrolidin-1-yl-2-sulfopropanoic acid
SMILESO=C(O)C(CN1CCCC1)S(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c9-7(10)6(14(11,12)13)5-8-3-1-2-4-8/h6H,1-5H2,(H,9,10)(H,11,12,13)
InChIKeyFTSLOSKXHJFLAX-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.58
Rot. Bonds4

About 3-pyrrolidin-1-yl-2-sulfopropanoic acid

3-pyrrolidin-1-yl-2-sulfopropanoic acid (PubChem CID 88822856) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-2-sulfopropanoic acid
PubChem CID88822856
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name3-pyrrolidin-1-yl-2-sulfopropanoic acid
SMILESO=C(O)C(CN1CCCC1)S(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c9-7(10)6(14(11,12)13)5-8-3-1-2-4-8/h6H,1-5H2,(H,9,10)(H,11,12,13)
InChIKeyFTSLOSKXHJFLAX-UHFFFAOYSA-N
XLogP-0.58
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-2-sulfopropanoic acid?
The IUPAC name of 3-pyrrolidin-1-yl-2-sulfopropanoic acid (CID 88822856) is 3-pyrrolidin-1-yl-2-sulfopropanoic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-2-sulfopropanoic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-2-sulfopropanoic acid is O=C(O)C(CN1CCCC1)S(=O)(=O)O.
What is the InChIKey of 3-pyrrolidin-1-yl-2-sulfopropanoic acid?
The InChIKey is FTSLOSKXHJFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c9-7(10)6(14(11,12)13)5-8-3-1-2-4-8/h6H,1-5H2,(H,9,10)(H,11,12,13).
What are the key properties of 3-pyrrolidin-1-yl-2-sulfopropanoic acid?
3-pyrrolidin-1-yl-2-sulfopropanoic acid has a molecular weight of 223.25 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-2-sulfopropanoic acid is sourced from PubChem (CID 88822856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).