prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate

C13H19N3O3 — CID 67705703

IUPACprop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1Cc1ccnn1C
InChIInChI=1S/C13H19N3O3/c1-3-6-19-13(18)16-9-12(17)8-11(16)7-10-4-5-14-15(10)2/h3-5,11-12,17H,1,6-9H2,2H3/t11-,12-/m1/s1
InChIKeyKIIZQDLKZIRUFR-VXGBXAGGSA-N
MW265.31 g/mol
LogP0.72
Rot. Bonds4

About prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 67705703) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID67705703
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1Cc1ccnn1C
InChIInChI=1S/C13H19N3O3/c1-3-6-19-13(18)16-9-12(17)8-11(16)7-10-4-5-14-15(10)2/h3-5,11-12,17H,1,6-9H2,2H3/t11-,12-/m1/s1
InChIKeyKIIZQDLKZIRUFR-VXGBXAGGSA-N
XLogP0.72
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 53659726
prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 54071299
prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
CID 54291575
Prop-2-enyl 2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54420739
prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 54482800
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57077629
Prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57255856
prop-2-enyl (2R,4R)-2-[[4-(hydroxymethyl)-1-methylpyrazol-5-yl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57295394
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 67705622
(4S,5S)-4-methyl-5-(2-methylpyrazol-3-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 137534831
Tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate
CID 139448290
4-Methyl-5-(2-methylpyrazol-3-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 142535542

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 67705703) is prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O)C[C@H]1Cc1ccnn1C.
What is the InChIKey of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KIIZQDLKZIRUFR-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-6-19-13(18)16-9-12(17)8-11(16)7-10-4-5-14-15(10)2/h3-5,11-12,17H,1,6-9H2,2H3/t11-,12-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67705703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).