(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C15H16N4O3 — CID 164688937

IUPAC(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](Cc2ncnn2-c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C15H16N4O3/c20-15-4-1-10(18-15)7-14-16-9-17-19(14)11-2-3-12-13(8-11)22-6-5-21-12/h2-3,8-10H,1,4-7H2,(H,18,20)/t10-/m1/s1
InChIKeyJUDKAXDNIXOTAX-SNVBAGLBSA-N
MW300.32 g/mol
LogP0.86
Rot. Bonds3

About (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 164688937) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID164688937
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](Cc2ncnn2-c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C15H16N4O3/c20-15-4-1-10(18-15)7-14-16-9-17-19(14)11-2-3-12-13(8-11)22-6-5-21-12/h2-3,8-10H,1,4-7H2,(H,18,20)/t10-/m1/s1
InChIKeyJUDKAXDNIXOTAX-SNVBAGLBSA-N
XLogP0.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one
CID 117026793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 131916591
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-one
CID 175857279
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72904926
1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone
CID 97122519
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylpiperazine-2,5-dione
CID 64957687
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 164688937) is (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is O=C1CC[C@H](Cc2ncnn2-c2ccc3c(c2)OCCO3)N1.
What is the InChIKey of (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is JUDKAXDNIXOTAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-15-4-1-10(18-15)7-14-16-9-17-19(14)11-2-3-12-13(8-11)22-6-5-21-12/h2-3,8-10H,1,4-7H2,(H,18,20)/t10-/m1/s1.
What are the key properties of (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 300.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164688937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).