3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid

C8H17NO3S — CID 175295459

IUPAC3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid
SMILESCC1CC(CCCS(=O)(=O)O)CN1
InChIInChI=1S/C8H17NO3S/c1-7-5-8(6-9-7)3-2-4-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12)
InChIKeyXRXKKEINXMFKNI-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.65
Rot. Bonds4

About 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid

3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid (PubChem CID 175295459) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid
PubChem CID175295459
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid
SMILESCC1CC(CCCS(=O)(=O)O)CN1
InChIInChI=1S/C8H17NO3S/c1-7-5-8(6-9-7)3-2-4-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12)
InChIKeyXRXKKEINXMFKNI-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-5-methylpyrrolidin-3-yl]methanol
CID 68712143
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
2-[(3S)-5-methylpyrrolidin-3-yl]acetic acid
CID 121313483
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
4-ethyl-2-methylpyrrolidine
CID 23313713
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid
CID 57117240
methyl 2-(5-methylpyrrolidin-3-yl)acetate;hydrochloride
CID 166270818
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
2-methyl-4-(2-methylpropyl)pyrrolidine
CID 82594318
3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
CID 87060020
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
CID 87059945

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid (CID 175295459) is 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid is CC1CC(CCCS(=O)(=O)O)CN1.
What is the InChIKey of 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid?
The InChIKey is XRXKKEINXMFKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7-5-8(6-9-7)3-2-4-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid?
3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 175295459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).