3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate

C8H15NO3S — CID 91052357

IUPAC3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate
SMILESCS(=O)(=O)OCC=C[C@@H]1CCCN1
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-7-3-5-8-4-2-6-9-8/h3,5,8-9H,2,4,6-7H2,1H3/t8-/m0/s1
InChIKeySUEZUQZCRBNQSQ-QMMMGPOBSA-N
MW205.28 g/mol
LogP0.27
Rot. Bonds4

About 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate

3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate (PubChem CID 91052357) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate.

Molecular Properties

Compound Name3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate
PubChem CID91052357
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate
SMILESCS(=O)(=O)OCC=C[C@@H]1CCCN1
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-7-3-5-8-4-2-6-9-8/h3,5,8-9H,2,4,6-7H2,1H3/t8-/m0/s1
InChIKeySUEZUQZCRBNQSQ-QMMMGPOBSA-N
XLogP0.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate?
The IUPAC name of 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate (CID 91052357) is 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate.
What is the SMILES notation for 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate?
The canonical SMILES for 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate is CS(=O)(=O)OCC=C[C@@H]1CCCN1.
What is the InChIKey of 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate?
The InChIKey is SUEZUQZCRBNQSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13(10,11)12-7-3-5-8-4-2-6-9-8/h3,5,8-9H,2,4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate?
3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate has a molecular weight of 205.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-pyrrolidin-2-yl]prop-2-enyl methanesulfonate is sourced from PubChem (CID 91052357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).