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

C16H19NO3 — CID 103537014

IUPAC[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(C)cc2C#CCO)C1
InChIInChI=1S/C16H19NO3/c1-12-5-6-15(13(10-12)4-3-9-18)16(19)17-8-7-14(11-17)20-2/h5-6,10,14,18H,7-9,11H2,1-2H3
InChIKeyQKTBUWOZABEPBU-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.20
Rot. Bonds2

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

[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103537014) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103537014
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(C)cc2C#CCO)C1
InChIInChI=1S/C16H19NO3/c1-12-5-6-15(13(10-12)4-3-9-18)16(19)17-8-7-14(11-17)20-2/h5-6,10,14,18H,7-9,11H2,1-2H3
InChIKeyQKTBUWOZABEPBU-UHFFFAOYSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537001
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537023
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992
[2-(ethylamino)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538392
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963984
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 66482684
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
[3-(3-aminoprop-1-ynyl)-4-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964074
[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964022

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone (CID 103537014) is [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(C)cc2C#CCO)C1.
What is the InChIKey of [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is QKTBUWOZABEPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-5-6-15(13(10-12)4-3-9-18)16(19)17-8-7-14(11-17)20-2/h5-6,10,14,18H,7-9,11H2,1-2H3.
What are the key properties of [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone?
[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 273.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103537014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).