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

C17H21NO3 — CID 102787050

IUPAC[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1cc(C#CCO)cc(C(=O)N2CCC(C)C2CO)c1
InChIInChI=1S/C17H21NO3/c1-12-8-14(4-3-7-19)10-15(9-12)17(21)18-6-5-13(2)16(18)11-20/h8-10,13,16,19-20H,5-7,11H2,1-2H3
InChIKeyILUDAYVGLMXCEM-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.18
Rot. Bonds2

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

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (PubChem CID 102787050) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
PubChem CID102787050
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1cc(C#CCO)cc(C(=O)N2CCC(C)C2CO)c1
InChIInChI=1S/C17H21NO3/c1-12-8-14(4-3-7-19)10-15(9-12)17(21)18-6-5-13(2)16(18)11-20/h8-10,13,16,19-20H,5-7,11H2,1-2H3
InChIKeyILUDAYVGLMXCEM-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]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999970
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787030
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992
[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102786921
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
(3-ethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999932
[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537023
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 102737812
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787091
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102738443

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (CID 102787050) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is Cc1cc(C#CCO)cc(C(=O)N2CCC(C)C2CO)c1.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The InChIKey is ILUDAYVGLMXCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-8-14(4-3-7-19)10-15(9-12)17(21)18-6-5-13(2)16(18)11-20/h8-10,13,16,19-20H,5-7,11H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(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]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is sourced from PubChem (CID 102787050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).