1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C13H15NO3 — CID 77108853

IUPAC1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)N1CC(CO)C1
InChIInChI=1S/C13H15NO3/c15-9-11-7-14(8-11)13(17)6-3-10-1-4-12(16)5-2-10/h1-6,11,15-16H,7-9H2
InChIKeyHYBUXVOASUSNNR-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.86
Rot. Bonds3

About 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 77108853) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID77108853
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)N1CC(CO)C1
InChIInChI=1S/C13H15NO3/c15-9-11-7-14(8-11)13(17)6-3-10-1-4-12(16)5-2-10/h1-6,11,15-16H,7-9H2
InChIKeyHYBUXVOASUSNNR-UHFFFAOYSA-N
XLogP0.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 77108853) is 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1)N1CC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HYBUXVOASUSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-9-11-7-14(8-11)13(17)6-3-10-1-4-12(16)5-2-10/h1-6,11,15-16H,7-9H2.
What are the key properties of 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 233.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 77108853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).