1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate

C24H31N3O5 — CID 11532285

About 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate

1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate (PubChem CID 11532285) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate.

Molecular Properties

• Compound Name: 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
• PubChem CID: 11532285
• Molecular Formula: C24H31N3O5
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.23
• IUPAC Name: 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
• SMILES: Cc1cc(NC(=O)C[N+]2(C)CC[C@@H](OC(=O)C([O-])(c3ccccc3)C3CCCC3)C2)no1
• InChI: InChI=1S/C24H31N3O5/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/h3-5,8-9,14,19-20H,6-7,10-13,15-16H2,1-2H3,(H,25,26,28)/t20-,24?,27?/m1/s1
• InChIKey: MHBTUKMWVGYADQ-RWDGFESTSA-N
• XLogP: 2.13
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
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 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?

The IUPAC name of 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate (CID 11532285) is 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate.

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

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

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

The InChIKey is MHBTUKMWVGYADQ-RWDGFESTSA-N. The full InChI is InChI=1S/C24H31N3O5/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/h3-5,8-9,14,19-20H,6-7,10-13,15-16H2,1-2H3,(H,25,26,28)/t20-,24?,27?/m1/s1.

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

1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate has a molecular weight of 441.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate is sourced from PubChem (CID 11532285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).