[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

C16H19NO4 — CID 81208500

IUPAC[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H19NO4/c1-12-11-21-15(10-19)9-17(12)16(20)14-6-4-13(5-7-14)3-2-8-18/h4-7,12,15,18-19H,8-11H2,1H3
InChIKeyYSTPYWPXDWGUPG-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.25
Rot. Bonds2

About [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 81208500) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID81208500
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H19NO4/c1-12-11-21-15(10-19)9-17(12)16(20)14-6-4-13(5-7-14)3-2-8-18/h4-7,12,15,18-19H,8-11H2,1H3
InChIKeyYSTPYWPXDWGUPG-UHFFFAOYSA-N
XLogP0.25
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.25
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

[4-(difluoromethoxy)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81198572
(2,5-dimethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817027
(6-amino-3-pyridinyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212789
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 81203700
[3-(chloromethyl)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203352
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 81208500) is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is CC1COC(CO)CN1C(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is YSTPYWPXDWGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-11-21-15(10-19)9-17(12)16(20)14-6-4-13(5-7-14)3-2-8-18/h4-7,12,15,18-19H,8-11H2,1H3.
What are the key properties of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 289.33 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 81208500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).