[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone

C16H19NO2 — CID 115999751

IUPAC[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C#CCCO)cc(C(=O)N2CCCC2)c1
InChIInChI=1S/C16H19NO2/c1-13-10-14(6-2-5-9-18)12-15(11-13)16(19)17-7-3-4-8-17/h10-12,18H,3-5,7-9H2,1H3
InChIKeyUXUIXECXISWSLY-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.96
Rot. Bonds2

About [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone

[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 115999751) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID115999751
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C#CCCO)cc(C(=O)N2CCCC2)c1
InChIInChI=1S/C16H19NO2/c1-13-10-14(6-2-5-9-18)12-15(11-13)16(19)17-7-3-4-8-17/h10-12,18H,3-5,7-9H2,1H3
InChIKeyUXUIXECXISWSLY-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999970
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
N-cyclopentyl-3-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 115999986
[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537023
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
(3-ethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999932
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 115999883

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone (CID 115999751) is [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone is Cc1cc(C#CCCO)cc(C(=O)N2CCCC2)c1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UXUIXECXISWSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-13-10-14(6-2-5-9-18)12-15(11-13)16(19)17-7-3-4-8-17/h10-12,18H,3-5,7-9H2,1H3.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone?
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 257.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 115999751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).