[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone

C17H21NO3 — CID 102786992

IUPAC[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
SMILESCc1ccc(C(=O)N2CCC(C)C2CO)c(C#CCO)c1
InChIInChI=1S/C17H21NO3/c1-12-5-6-15(14(10-12)4-3-9-19)17(21)18-8-7-13(2)16(18)11-20/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyOGUTZDLSTHWUED-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.18
Rot. Bonds2

About [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone (PubChem CID 102786992) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
PubChem CID102786992
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
SMILESCc1ccc(C(=O)N2CCC(C)C2CO)c(C#CCO)c1
InChIInChI=1S/C17H21NO3/c1-12-5-6-15(14(10-12)4-3-9-19)17(21)18-8-7-13(2)16(18)11-20/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyOGUTZDLSTHWUED-UHFFFAOYSA-N
XLogP1.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone (CID 102786992) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone is Cc1ccc(C(=O)N2CCC(C)C2CO)c(C#CCO)c1.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
The InChIKey is OGUTZDLSTHWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-5-6-15(14(10-12)4-3-9-19)17(21)18-8-7-13(2)16(18)11-20/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone is sourced from PubChem (CID 102786992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).