1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

C17H21NO3 — CID 77104225

IUPAC1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CC(O)(C3CC3)C2)cc1
InChIInChI=1S/C17H21NO3/c1-2-21-15-8-3-13(4-9-15)5-10-16(19)18-11-17(20,12-18)14-6-7-14/h3-5,8-10,14,20H,2,6-7,11-12H2,1H3
InChIKeyJUPUUDSQUHMDSV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.08
Rot. Bonds5

About 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 77104225) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID77104225
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CC(O)(C3CC3)C2)cc1
InChIInChI=1S/C17H21NO3/c1-2-21-15-8-3-13(4-9-15)5-10-16(19)18-11-17(20,12-18)14-6-7-14/h3-5,8-10,14,20H,2,6-7,11-12H2,1H3
InChIKeyJUPUUDSQUHMDSV-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 77104194

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 77104225) is 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CC(O)(C3CC3)C2)cc1.
What is the InChIKey of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is JUPUUDSQUHMDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-15-8-3-13(4-9-15)5-10-16(19)18-11-17(20,12-18)14-6-7-14/h3-5,8-10,14,20H,2,6-7,11-12H2,1H3.
What are the key properties of 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one?
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 77104225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).