(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone

C21H30N4O2+2 — CID 8994283

About (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 8994283) has the molecular formula C21H30N4O2+2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
• PubChem CID: 8994283
• Molecular Formula: C21H30N4O2+2
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.24
• IUPAC Name: (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
• SMILES: Cc1cc(C[NH+]2CC[NH+]([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)no1
• InChI: InChI=1S/C21H28N4O2/c1-17-15-19(22-27-17)16-23-11-13-24(14-12-23)20(18-7-3-2-4-8-18)21(26)25-9-5-6-10-25/h2-4,7-8,15,20H,5-6,9-14,16H2,1H3/p+2/t20-/m0/s1
• InChIKey: UBNXTOGSZPNFOD-FQEVSTJZSA-P
• XLogP: -0.37
• TPSA: 55.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?

The IUPAC name of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 8994283) is (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?

The canonical SMILES for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone is Cc1cc(C[NH+]2CC[NH+]([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)no1.

What is the InChIKey of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?

The InChIKey is UBNXTOGSZPNFOD-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H28N4O2/c1-17-15-19(22-27-17)16-23-11-13-24(14-12-23)20(18-7-3-2-4-8-18)21(26)25-9-5-6-10-25/h2-4,7-8,15,20H,5-6,9-14,16H2,1H3/p+2/t20-/m0/s1.

What are the key properties of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?

(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 370.50 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 8994283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).