4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one

C19H17NO6 — CID 121155461

IUPAC4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)cc(=O)o1
InChIInChI=1S/C19H17NO6/c1-12-6-14(8-19(22)25-12)26-15-9-20(10-15)18(21)5-3-13-2-4-16-17(7-13)24-11-23-16/h2-8,15H,9-11H2,1H3/b5-3+
InChIKeyUCACSLZIMKLLIY-HWKANZROSA-N
MW355.35 g/mol
LogP1.98
Rot. Bonds4

About 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155461) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155461
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)cc(=O)o1
InChIInChI=1S/C19H17NO6/c1-12-6-14(8-19(22)25-12)26-15-9-20(10-15)18(21)5-3-13-2-4-16-17(7-13)24-11-23-16/h2-8,15H,9-11H2,1H3/b5-3+
InChIKeyUCACSLZIMKLLIY-HWKANZROSA-N
XLogP1.98
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628963
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054415
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
6-methyl-4-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 129410643
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
4-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628516
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122260291

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155461) is 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is UCACSLZIMKLLIY-HWKANZROSA-N. The full InChI is InChI=1S/C19H17NO6/c1-12-6-14(8-19(22)25-12)26-15-9-20(10-15)18(21)5-3-13-2-4-16-17(7-13)24-11-23-16/h2-8,15H,9-11H2,1H3/b5-3+.
What are the key properties of 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 355.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).