3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one

C13H17NO3 — CID 77104016

IUPAC3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H17NO3/c1-2-7-13(16)9-14(10-13)12(15)6-5-11-4-3-8-17-11/h3-6,8,16H,2,7,9-10H2,1H3
InChIKeyFJGSZDWNPUYQJH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds4

About 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one

3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one (PubChem CID 77104016) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
PubChem CID77104016
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H17NO3/c1-2-7-13(16)9-14(10-13)12(15)6-5-11-4-3-8-17-11/h3-6,8,16H,2,7,9-10H2,1H3
InChIKeyFJGSZDWNPUYQJH-UHFFFAOYSA-N
XLogP1.67
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
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

3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 77103977
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 76986393
4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 77104080
(E)-3-(furan-2-yl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 113282924
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 43521483
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-1-(2,8-diazaspiro[5.5]undecan-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 102849618
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
1-(3-hydroxy-3-propylazetidin-1-yl)hexa-2,4-dien-1-one
CID 77104103
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one (CID 77104016) is 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one is CCCC1(O)CN(C(=O)C=Cc2ccco2)C1.
What is the InChIKey of 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is FJGSZDWNPUYQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-7-13(16)9-14(10-13)12(15)6-5-11-4-3-8-17-11/h3-6,8,16H,2,7,9-10H2,1H3.
What are the key properties of 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 77104016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).