4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one

C15H17NO3 — CID 79469513

IUPAC4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H17NO3/c17-8-2-1-4-13-5-3-6-14(10-13)11-16-7-9-19-12-15(16)18/h3,5-6,10,17H,2,7-9,11-12H2
InChIKeyDGXWOVBMPPXPHW-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.78
Rot. Bonds3

About 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one

4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one (PubChem CID 79469513) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
PubChem CID79469513
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H17NO3/c17-8-2-1-4-13-5-3-6-14(10-13)11-16-7-9-19-12-15(16)18/h3,5-6,10,17H,2,7-9,11-12H2
InChIKeyDGXWOVBMPPXPHW-UHFFFAOYSA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.78
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-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
4-[2-[3-(4-hydroxybut-1-ynyl)phenoxy]ethyl]morpholin-3-one
CID 79468596
4-[(3-aminophenyl)methyl]morpholin-3-one
CID 79468791
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-3-carboxamide
CID 83099089
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468264
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
4-[[4-(aminomethyl)phenyl]methyl]morpholin-3-one
CID 79468522
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79874034
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
2-amino-5-[(3-oxomorpholin-4-yl)methyl]benzoic acid
CID 174520823

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one?
The IUPAC name of 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one (CID 79469513) is 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one?
The canonical SMILES for 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one is O=C1COCCN1Cc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one?
The InChIKey is DGXWOVBMPPXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-8-2-1-4-13-5-3-6-14(10-13)11-16-7-9-19-12-15(16)18/h3,5-6,10,17H,2,7-9,11-12H2.
What are the key properties of 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one?
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one has a molecular weight of 259.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 79469513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).