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

C24H32BrN3O5 — CID 89412318

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

[(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 89412318) has the molecular formula C24H32BrN3O5 and a molecular weight of 522.44 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 89412318
• Molecular Formula: C24H32BrN3O5
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.15
• IUPAC Name: [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
• SMILES: Cc1cc(NC(=O)C[N@+]2(C)CCC(OC(=O)C(O)(c3ccccc3)C3CCCC3)C2)no1.[Br-]
• InChI: InChI=1S/C24H31N3O5.BrH/c1-17-14-21(26-32-17)25-22(28)16-27(2)13-12-20(15-27)31-23(29)24(30,19-10-6-7-11-19)18-8-4-3-5-9-18;/h3-5,8-9,14,19-20,30H,6-7,10-13,15-16H2,1-2H3;1H/t20?,24?,27-;/m1./s1
• InChIKey: WQRBSKAFRZGSBZ-VRXYKQDESA-N
• XLogP: -0.23
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	-0.23
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 [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 89412318) is [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

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

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

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

The InChIKey is WQRBSKAFRZGSBZ-VRXYKQDESA-N. The full InChI is InChI=1S/C24H31N3O5.BrH/c1-17-14-21(26-32-17)25-22(28)16-27(2)13-12-20(15-27)31-23(29)24(30,19-10-6-7-11-19)18-8-4-3-5-9-18;/h3-5,8-9,14,19-20,30H,6-7,10-13,15-16H2,1-2H3;1H/t20?,24?,27-;/m1./s1.

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

[(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 522.44 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 89412318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).