[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate

C12H19NO4S — CID 54036674

IUPAC[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate
SMILESC=CCC1(CC=C)C[C@@H](COS(C)(=O)=O)NC1=O
InChIInChI=1S/C12H19NO4S/c1-4-6-12(7-5-2)8-10(13-11(12)14)9-17-18(3,15)16/h4-5,10H,1-2,6-9H2,3H3,(H,13,14)/t10-/m0/s1
InChIKeyLJLLKFPRDCNOCH-JTQLQIEISA-N
MW273.35 g/mol
LogP0.99
Rot. Bonds7

About [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate

[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 54036674) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate
PubChem CID54036674
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate
SMILESC=CCC1(CC=C)C[C@@H](COS(C)(=O)=O)NC1=O
InChIInChI=1S/C12H19NO4S/c1-4-6-12(7-5-2)8-10(13-11(12)14)9-17-18(3,15)16/h4-5,10H,1-2,6-9H2,3H3,(H,13,14)/t10-/m0/s1
InChIKeyLJLLKFPRDCNOCH-JTQLQIEISA-N
XLogP0.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.99
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 [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate (CID 54036674) is [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate is C=CCC1(CC=C)C[C@@H](COS(C)(=O)=O)NC1=O.
What is the InChIKey of [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is LJLLKFPRDCNOCH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-6-12(7-5-2)8-10(13-11(12)14)9-17-18(3,15)16/h4-5,10H,1-2,6-9H2,3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate?
[(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 273.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 54036674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).