5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C14H17NO3 — CID 154464322

IUPAC5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCC2)ccc2c1COC2=O
InChIInChI=1S/C14H17NO3/c1-9-10(13(16)7-15-5-2-6-15)3-4-11-12(9)8-18-14(11)17/h3-4,13,16H,2,5-8H2,1H3
InChIKeyAOYDLTUOGFZOTN-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.40
Rot. Bonds3

About 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 154464322) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID154464322
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCC2)ccc2c1COC2=O
InChIInChI=1S/C14H17NO3/c1-9-10(13(16)7-15-5-2-6-15)3-4-11-12(9)8-18-14(11)17/h3-4,13,16H,2,5-8H2,1H3
InChIKeyAOYDLTUOGFZOTN-UHFFFAOYSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
5-[(1R)-2-[3-(aminomethyl)-3-methylpiperidin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90409940
[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
CID 140694642
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
CID 122489036
5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129
5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 122668687
6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 71557519

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 154464322) is 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCC2)ccc2c1COC2=O.
What is the InChIKey of 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is AOYDLTUOGFZOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-10(13(16)7-15-5-2-6-15)3-4-11-12(9)8-18-14(11)17/h3-4,13,16H,2,5-8H2,1H3.
What are the key properties of 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 247.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 154464322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).