1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol

C17H23NO3 — CID 103357980

IUPAC1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
SMILESCOc1ccc(CN2CCC(C)(O)C2)cc1C#CCCO
InChIInChI=1S/C17H23NO3/c1-17(20)8-9-18(13-17)12-14-6-7-16(21-2)15(11-14)5-3-4-10-19/h6-7,11,19-20H,4,8-10,12-13H2,1-2H3
InChIKeyQZTGLXFSZXGQHX-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.39
Rot. Bonds4

About 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol

1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 103357980) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
PubChem CID103357980
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
SMILESCOc1ccc(CN2CCC(C)(O)C2)cc1C#CCCO
InChIInChI=1S/C17H23NO3/c1-17(20)8-9-18(13-17)12-14-6-7-16(21-2)15(11-14)5-3-4-10-19/h6-7,11,19-20H,4,8-10,12-13H2,1-2H3
InChIKeyQZTGLXFSZXGQHX-UHFFFAOYSA-N
XLogP1.39
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357989
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728617
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-3-methylpiperidin-3-ol
CID 106785727
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
3-[2-methoxy-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964619
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol (CID 103357980) is 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol is COc1ccc(CN2CCC(C)(O)C2)cc1C#CCCO.
What is the InChIKey of 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is QZTGLXFSZXGQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(20)8-9-18(13-17)12-14-6-7-16(21-2)15(11-14)5-3-4-10-19/h6-7,11,19-20H,4,8-10,12-13H2,1-2H3.
What are the key properties of 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol?
1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 289.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).