prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate

C13H19N3O3 — CID 54291575

IUPACprop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@@H]1C(C)c1ccn[nH]1
InChIInChI=1S/C13H19N3O3/c1-3-6-19-13(18)16-8-10(17)7-12(16)9(2)11-4-5-14-15-11/h3-5,9-10,12,17H,1,6-8H2,2H3,(H,14,15)/t9?,10-,12-/m1/s1
InChIKeyRXWCXCYIBHHLFD-GTFYECCDSA-N
MW265.31 g/mol
LogP1.27
Rot. Bonds4

About prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 54291575) 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-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID54291575
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@@H]1C(C)c1ccn[nH]1
InChIInChI=1S/C13H19N3O3/c1-3-6-19-13(18)16-8-10(17)7-12(16)9(2)11-4-5-14-15-11/h3-5,9-10,12,17H,1,6-8H2,2H3,(H,14,15)/t9?,10-,12-/m1/s1
InChIKeyRXWCXCYIBHHLFD-GTFYECCDSA-N
XLogP1.27
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate (CID 54291575) is prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O)C[C@@H]1C(C)c1ccn[nH]1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is RXWCXCYIBHHLFD-GTFYECCDSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-6-19-13(18)16-8-10(17)7-12(16)9(2)11-4-5-14-15-11/h3-5,9-10,12,17H,1,6-8H2,2H3,(H,14,15)/t9?,10-,12-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-hydroxy-2-[1-(1H-pyrazol-5-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54291575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).