[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C25H34N3O5+ — CID 87197870

About [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 87197870) has the molecular formula C25H34N3O5+ and a molecular weight of 456.56 g/mol. Its IUPAC name is [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
• PubChem CID: 87197870
• Molecular Formula: C25H34N3O5+
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.25
• IUPAC Name: [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
• SMILES: Cc1cc(NC(=O)C[N+]2(C)CCC[C@@H](OC(=O)C(O)(c3ccccc3)C3CCCC3)C2)no1
• InChI: InChI=1S/C25H33N3O5/c1-18-15-22(27-33-18)26-23(29)17-28(2)14-8-13-21(16-28)32-24(30)25(31,20-11-6-7-12-20)19-9-4-3-5-10-19/h3-5,9-10,15,20-21,31H,6-8,11-14,16-17H2,1-2H3/p+1/t21-,25?,28?/m1/s1
• InChIKey: BXKABQGBTXKRCE-JJFHMGRRSA-O
• XLogP: 3.15
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 87197870) is [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is Cc1cc(NC(=O)C[N+]2(C)CCC[C@@H](OC(=O)C(O)(c3ccccc3)C3CCCC3)C2)no1.

What is the InChIKey of [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The InChIKey is BXKABQGBTXKRCE-JJFHMGRRSA-O. The full InChI is InChI=1S/C25H33N3O5/c1-18-15-22(27-33-18)26-23(29)17-28(2)14-8-13-21(16-28)32-24(30)25(31,20-11-6-7-12-20)19-9-4-3-5-10-19/h3-5,9-10,15,20-21,31H,6-8,11-14,16-17H2,1-2H3/p+1/t21-,25?,28?/m1/s1.

What are the key properties of [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 456.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87197870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).