prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C15H23N3O6S — CID 54420739

IUPACprop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(OS(C)(=O)=O)CC1Cc1c(CO)cnn1C
InChIInChI=1S/C15H23N3O6S/c1-4-5-23-15(20)18-9-13(24-25(3,21)22)6-12(18)7-14-11(10-19)8-16-17(14)2/h4,8,12-13,19H,1,5-7,9-10H2,2-3H3
InChIKeyWAPVRRFIOYEDOR-UHFFFAOYSA-N
MW373.43 g/mol
LogP0.20
Rot. Bonds7

About prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 54420739) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID54420739
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Nameprop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(OS(C)(=O)=O)CC1Cc1c(CO)cnn1C
InChIInChI=1S/C15H23N3O6S/c1-4-5-23-15(20)18-9-13(24-25(3,21)22)6-12(18)7-14-11(10-19)8-16-17(14)2/h4,8,12-13,19H,1,5-7,9-10H2,2-3H3
InChIKeyWAPVRRFIOYEDOR-UHFFFAOYSA-N
XLogP0.20
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 54420739) is prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(OS(C)(=O)=O)CC1Cc1c(CO)cnn1C.
What is the InChIKey of prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is WAPVRRFIOYEDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-4-5-23-15(20)18-9-13(24-25(3,21)22)6-12(18)7-14-11(10-19)8-16-17(14)2/h4,8,12-13,19H,1,5-7,9-10H2,2-3H3.
What are the key properties of prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 54420739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).