[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate

C17H19NO3 — CID 102197113

IUPAC[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate
SMILESC=CC[C@@](CO)(COC(=O)c1ccccc1)n1cccc1
InChIInChI=1S/C17H19NO3/c1-2-10-17(13-19,18-11-6-7-12-18)14-21-16(20)15-8-4-3-5-9-15/h2-9,11-12,19H,1,10,13-14H2/t17-/m1/s1
InChIKeyUNQVRPMEOQOOFB-QGZVFWFLSA-N
MW285.34 g/mol
LogP2.61
Rot. Bonds7

About [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate

[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate (PubChem CID 102197113) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate
PubChem CID102197113
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate
SMILESC=CC[C@@](CO)(COC(=O)c1ccccc1)n1cccc1
InChIInChI=1S/C17H19NO3/c1-2-10-17(13-19,18-11-6-7-12-18)14-21-16(20)15-8-4-3-5-9-15/h2-9,11-12,19H,1,10,13-14H2/t17-/m1/s1
InChIKeyUNQVRPMEOQOOFB-QGZVFWFLSA-N
XLogP2.61
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
CID 74437438
2,2,2-trihydroxyethyl benzoate
CID 150026963
formic acid;prop-2-enyl benzoate
CID 174813743
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
benzoyl benzenecarboperoxoate;prop-2-en-1-amine
CID 88605356
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
CID 132545869
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
(benzoyloxy-methyl-prop-2-enylsilyl) benzoate
CID 54168383

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate (CID 102197113) is [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate is C=CC[C@@](CO)(COC(=O)c1ccccc1)n1cccc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate?
The InChIKey is UNQVRPMEOQOOFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-10-17(13-19,18-11-6-7-12-18)14-21-16(20)15-8-4-3-5-9-15/h2-9,11-12,19H,1,10,13-14H2/t17-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate?
[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate has a molecular weight of 285.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate is sourced from PubChem (CID 102197113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).