prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate

C14H21N3O4 — CID 54482800

IUPACprop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1Cc1cc(CO)n(C)n1
InChIInChI=1S/C14H21N3O4/c1-3-4-21-14(20)17-8-13(19)7-11(17)5-10-6-12(9-18)16(2)15-10/h3,6,11,13,18-19H,1,4-5,7-9H2,2H3/t11-,13-/m1/s1
InChIKeyXQEZDTRVUUNSPY-DGCLKSJQSA-N
MW295.34 g/mol
LogP0.21
Rot. Bonds5

About prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 54482800) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID54482800
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1Cc1cc(CO)n(C)n1
InChIInChI=1S/C14H21N3O4/c1-3-4-21-14(20)17-8-13(19)7-11(17)5-10-6-12(9-18)16(2)15-10/h3,6,11,13,18-19H,1,4-5,7-9H2,2H3/t11-,13-/m1/s1
InChIKeyXQEZDTRVUUNSPY-DGCLKSJQSA-N
XLogP0.21
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 54482800) is prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O)C[C@H]1Cc1cc(CO)n(C)n1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XQEZDTRVUUNSPY-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-4-21-14(20)17-8-13(19)7-11(17)5-10-6-12(9-18)16(2)15-10/h3,6,11,13,18-19H,1,4-5,7-9H2,2H3/t11-,13-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-hydroxy-2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54482800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).