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

C13H15NO2 — CID 170199428

IUPAC1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2ccc(C)cc2)C1
InChIInChI=1S/C13H15NO2/c1-3-13(15)14-8-12(9-14)16-11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyOFWUBPQFNKMBRU-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.77
Rot. Bonds3

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

1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one (PubChem CID 170199428) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
PubChem CID170199428
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2ccc(C)cc2)C1
InChIInChI=1S/C13H15NO2/c1-3-13(15)14-8-12(9-14)16-11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyOFWUBPQFNKMBRU-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one
CID 166410249
3-(4-methylphenoxy)piperidine-1-carboxylic acid
CID 175309673
[3-(4-methylphenoxy)azetidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 90650534
N-[4-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 146733338
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(4-methylphenoxy)azetidin-1-yl]methanone;ethane
CID 143888790
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide
CID 172889510
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[3-(4-fluoro-3-methylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 134794607
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one (CID 170199428) is 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is OFWUBPQFNKMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-13(15)14-8-12(9-14)16-11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3.
What are the key properties of 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one?
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 217.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170199428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).