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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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).