[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone

C17H21NO3 — CID 102787030

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

About [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (PubChem CID 102787030) 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)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
PubChem CID102787030
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1ccc(C#CCO)c(C(=O)N2CCC(C)C2CO)c1
InChIInChI=1S/C17H21NO3/c1-12-5-6-14(4-3-9-19)15(10-12)17(21)18-8-7-13(2)16(18)11-20/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyWNEKEQMONKSPOS-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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Related Compounds

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102786921
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
[2-(ethylamino)-5-methylphenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102789262
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787050
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(propylamino)phenyl]methanone
CID 102789263
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 102783538
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (CID 102787030) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is Cc1ccc(C#CCO)c(C(=O)N2CCC(C)C2CO)c1.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The InChIKey is WNEKEQMONKSPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-5-6-14(4-3-9-19)15(10-12)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)-5-methylphenyl]methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-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)-5-methylphenyl]methanone is sourced from PubChem (CID 102787030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).