(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one

C18H19N3O6 — CID 97153374

About (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one

(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one (PubChem CID 97153374) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one.

Molecular Properties

• Compound Name: (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one
• PubChem CID: 97153374
• Molecular Formula: C18H19N3O6
• Molecular Weight: 373.37 g/mol
• Exact Mass: 373.13
• IUPAC Name: (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one
• SMILES: CC[C@H]1C(=O)NCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C18H19N3O6/c1-2-13-17(22)19-5-6-21(13)18(23)12-8-25-16(20-12)9-24-11-3-4-14-15(7-11)27-10-26-14/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H,19,22)/t13-/m0/s1
• InChIKey: JPVGFWSNTPFNJE-ZDUSSCGKSA-N
• XLogP: 1.33
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.37
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one?

The IUPAC name of (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one (CID 97153374) is (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one.

What is the SMILES notation for (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one?

The canonical SMILES for (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one is CC[C@H]1C(=O)NCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1.

What is the InChIKey of (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one?

The InChIKey is JPVGFWSNTPFNJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-2-13-17(22)19-5-6-21(13)18(23)12-8-25-16(20-12)9-24-11-3-4-14-15(7-11)27-10-26-14/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H,19,22)/t13-/m0/s1.

What are the key properties of (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one?

(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one has a molecular weight of 373.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 97153374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).