5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

C14H18N2O3 — CID 137351197

IUPAC5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CNC[C@H](CO)N2)ccc2c1COC2=O
InChIInChI=1S/C14H18N2O3/c1-8-10(13-5-15-4-9(6-17)16-13)2-3-11-12(8)7-19-14(11)18/h2-3,9,13,15-17H,4-7H2,1H3/t9-,13+/m1/s1
InChIKeyWYVMVHFZPAVCAN-RNCFNFMXSA-N
MW262.31 g/mol
LogP0.26
Rot. Bonds2

About 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 137351197) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID137351197
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CNC[C@H](CO)N2)ccc2c1COC2=O
InChIInChI=1S/C14H18N2O3/c1-8-10(13-5-15-4-9(6-17)16-13)2-3-11-12(8)7-19-14(11)18/h2-3,9,13,15-17H,4-7H2,1H3/t9-,13+/m1/s1
InChIKeyWYVMVHFZPAVCAN-RNCFNFMXSA-N
XLogP0.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 159049369
4-methyl-5-[(2R)-6-methylmorpholin-2-yl]-3H-2-benzofuran-1-one
CID 137351137
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
CID 123745622
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-4-yl] N-methylcarbamate
CID 137350947
5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
CID 146481704
4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
CID 86730513
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 90247546
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 137351197) is 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CNC[C@H](CO)N2)ccc2c1COC2=O.
What is the InChIKey of 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is WYVMVHFZPAVCAN-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-10(13-5-15-4-9(6-17)16-13)2-3-11-12(8)7-19-14(11)18/h2-3,9,13,15-17H,4-7H2,1H3/t9-,13+/m1/s1.
What are the key properties of 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 262.31 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 137351197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).