(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one

C13H16N2O3 — CID 82383520

IUPAC(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one
SMILESC[C@@H]1NC(c2cccc3c2OCOC3)CNC1=O
InChIInChI=1S/C13H16N2O3/c1-8-13(16)14-5-11(15-8)10-4-2-3-9-6-17-7-18-12(9)10/h2-4,8,11,15H,5-7H2,1H3,(H,14,16)/t8-,11?/m0/s1
InChIKeyRWSQHQKMBIYEAT-YMNIQAILSA-N
MW248.28 g/mol
LogP0.70
Rot. Bonds1

About (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one

(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one (PubChem CID 82383520) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one
PubChem CID82383520
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one
SMILESC[C@@H]1NC(c2cccc3c2OCOC3)CNC1=O
InChIInChI=1S/C13H16N2O3/c1-8-13(16)14-5-11(15-8)10-4-2-3-9-6-17-7-18-12(9)10/h2-4,8,11,15H,5-7H2,1H3,(H,14,16)/t8-,11?/m0/s1
InChIKeyRWSQHQKMBIYEAT-YMNIQAILSA-N
XLogP0.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)piperazin-2-one
CID 82384390
(3S)-3-methyl-5-(1,3-oxazol-5-yl)piperazin-2-one
CID 82408542
3-(4H-1,3-benzodioxin-8-yl)propanal
CID 117282869
8-[(Z)-prop-1-enyl]-4H-1,3-benzodioxine
CID 143586852
5-(2,3-dihydro-1-benzothiophen-6-yl)-3-methylpiperazin-2-one
CID 82383297
2-(4H-1,3-benzodioxin-8-yl)acetaldehyde
CID 83874823
3-methyl-5-(1,2,4-triazin-3-yl)piperazin-2-one
CID 82402149
2-(4H-1,3-benzodioxin-8-yl)ethanamine
CID 82409644
3-(4H-1,3-benzodioxin-8-yl)-2-methylpropan-1-amine
CID 83883224
2-methyl-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-1-one
CID 123268404
1-(4H-1,3-benzodioxin-8-ylmethyl)cyclopropan-1-ol
CID 117294676
(2S)-2-(1,3-benzodioxol-4-yl)piperazine
CID 171193726

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one (CID 82383520) is (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one is C[C@@H]1NC(c2cccc3c2OCOC3)CNC1=O.
What is the InChIKey of (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one?
The InChIKey is RWSQHQKMBIYEAT-YMNIQAILSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-13(16)14-5-11(15-8)10-4-2-3-9-6-17-7-18-12(9)10/h2-4,8,11,15H,5-7H2,1H3,(H,14,16)/t8-,11?/m0/s1.
What are the key properties of (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one?
(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one has a molecular weight of 248.28 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one is sourced from PubChem (CID 82383520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).