5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one

C15H20N2O3 — CID 59568728

IUPAC5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCNCC2)ccc2c1COC2=O
InChIInChI=1S/C15H20N2O3/c1-10-11(2-3-12-13(10)9-20-15(12)19)14(18)8-17-6-4-16-5-7-17/h2-3,14,16,18H,4-9H2,1H3/t14-/m0/s1
InChIKeySHIFZCOGQWUPBD-AWEZNQCLSA-N
MW276.34 g/mol
LogP0.60
Rot. Bonds3

About 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 59568728) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID59568728
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCNCC2)ccc2c1COC2=O
InChIInChI=1S/C15H20N2O3/c1-10-11(2-3-12-13(10)9-20-15(12)19)14(18)8-17-6-4-16-5-7-17/h2-3,14,16,18H,4-9H2,1H3/t14-/m0/s1
InChIKeySHIFZCOGQWUPBD-AWEZNQCLSA-N
XLogP0.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mk-7145
CID 59568713
5,5'-(piperazine-1,4-diylbis(1-hydroxyethane-2,1-diyl))bis(4-methylisobenzofuran-1(3H)-one)
CID 49803320
5-((1R)-1-hydroxy-2-{4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-4-methyl-2-benzofuran-1(3H)-one
CID 49803607
5-(1-hydroxy-2-{4-[2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazine-1-yl}ethyl)-4-methyl-2-benzofuran-1(3H)-one
CID 49804478
5,5'-{piperazine-1,4-diylbis[(1S)-1-hydroxyethane-2,1-diyl]}bis(4-methyl-2-benzofuran-1(3H)-one)
CID 59568702
5-[(1R)-1-hydroxy-2-[2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 72950077
(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one
CID 118174494
Cpd8l [PMID: 40040241]
CID 175498900
5-[(1S)-2-[3-(4-fluoro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 168297607
5-[(1R)-1-hydroxy-2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557183
5-[(1R)-1-hydroxy-2-[2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,9-diazaspiro[4.5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557320
5,5'-{1,7-Diazaspiro[4.5]decane-1,7-diylbis[(1R)-1-hydroxyethane-2,1-diyl]}bis(4-methyl-2-benzofuran-1(3H)-one)
CID 71557488

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one (CID 59568728) is 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCNCC2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is SHIFZCOGQWUPBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-11(2-3-12-13(10)9-20-15(12)19)14(18)8-17-6-4-16-5-7-17/h2-3,14,16,18H,4-9H2,1H3/t14-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 276.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 59568728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).