4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one

C14H16N2O4 — CID 35795598

IUPAC4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C14H16N2O4/c1-9-13(14(18)16-7-6-15-12(17)8-16)20-11-5-3-2-4-10(11)19-9/h2-5,9,13H,6-8H2,1H3,(H,15,17)/t9-,13+/m0/s1
InChIKeyCGQACOPPAUQVDJ-TVQRCGJNSA-N
MW276.29 g/mol
LogP0.17
Rot. Bonds1

About 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one

4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one (PubChem CID 35795598) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
PubChem CID35795598
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C14H16N2O4/c1-9-13(14(18)16-7-6-15-12(17)8-16)20-11-5-3-2-4-10(11)19-9/h2-5,9,13H,6-8H2,1H3,(H,15,17)/t9-,13+/m0/s1
InChIKeyCGQACOPPAUQVDJ-TVQRCGJNSA-N
XLogP0.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one (CID 35795598) is 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one?
The InChIKey is CGQACOPPAUQVDJ-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-13(14(18)16-7-6-15-12(17)8-16)20-11-5-3-2-4-10(11)19-9/h2-5,9,13H,6-8H2,1H3,(H,15,17)/t9-,13+/m0/s1.
What are the key properties of 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one?
4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one has a molecular weight of 276.29 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 35795598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).