prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C10H17NO6S — CID 18639172

IUPACprop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CO
InChIInChI=1S/C10H17NO6S/c1-3-4-16-10(13)11-6-9(5-8(11)7-12)17-18(2,14)15/h3,8-9,12H,1,4-7H2,2H3/t8-,9+/m0/s1
InChIKeyMUSFSWVYFXUKOP-DTWKUNHWSA-N
MW279.31 g/mol
LogP-0.28
Rot. Bonds5

About prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 18639172) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID18639172
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Nameprop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CO
InChIInChI=1S/C10H17NO6S/c1-3-4-16-10(13)11-6-9(5-8(11)7-12)17-18(2,14)15/h3,8-9,12H,1,4-7H2,2H3/t8-,9+/m0/s1
InChIKeyMUSFSWVYFXUKOP-DTWKUNHWSA-N
XLogP-0.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 18639172) is prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CO.
What is the InChIKey of prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is MUSFSWVYFXUKOP-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-3-4-16-10(13)11-6-9(5-8(11)7-12)17-18(2,14)15/h3,8-9,12H,1,4-7H2,2H3/t8-,9+/m0/s1.
What are the key properties of prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 279.31 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 18639172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).