2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride

C7H16ClNO3S — CID 71643126

IUPAC2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCC[C@@H]1CCNC1.Cl
InChIInChI=1S/C7H15NO3S.ClH/c1-12(9,10)11-5-3-7-2-4-8-6-7;/h7-8H,2-6H2,1H3;1H/t7-;/m0./s1
InChIKeyFJXVIWYUWPAOCC-FJXQXJEOSA-N
MW229.73 g/mol
LogP0.38
Rot. Bonds4

About 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride

2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride (PubChem CID 71643126) has the molecular formula C7H16ClNO3S and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride
PubChem CID71643126
Molecular FormulaC7H16ClNO3S
Molecular Weight229.73 g/mol
Exact Mass229.05
IUPAC Name2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCC[C@@H]1CCNC1.Cl
InChIInChI=1S/C7H15NO3S.ClH/c1-12(9,10)11-5-3-7-2-4-8-6-7;/h7-8H,2-6H2,1H3;1H/t7-;/m0./s1
InChIKeyFJXVIWYUWPAOCC-FJXQXJEOSA-N
XLogP0.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride?
The IUPAC name of 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride (CID 71643126) is 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride.
What is the SMILES notation for 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride?
The canonical SMILES for 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride is CS(=O)(=O)OCC[C@@H]1CCNC1.Cl.
What is the InChIKey of 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride?
The InChIKey is FJXVIWYUWPAOCC-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H15NO3S.ClH/c1-12(9,10)11-5-3-7-2-4-8-6-7;/h7-8H,2-6H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride?
2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride has a molecular weight of 229.73 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 71643126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).