[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate

C33H46N3O8+ — CID 155011716

About [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate

[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate (PubChem CID 155011716) has the molecular formula C33H46N3O8+ and a molecular weight of 612.74 g/mol. Its IUPAC name is [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
• PubChem CID: 155011716
• Molecular Formula: C33H46N3O8+
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.33
• IUPAC Name: [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
• SMILES: COC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H45N3O8/c1-32(2,3)43-21-25(29(38)44-33(4,5)6)34-28(37)24-16-13-18-35(20-24)22-42-31(40)36-19-12-11-17-26(36)27(30(39)41-7)23-14-9-8-10-15-23/h8-10,13-16,18,20,25-27H,11-12,17,19,21-22H2,1-7H3/p+1/t25?,26-,27?/m1/s1
• InChIKey: VRXDIGJFTPWNEI-WTGGTCQISA-O
• XLogP: 4.13
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?

The IUPAC name of [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate (CID 155011716) is [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate.

What is the SMILES notation for [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?

The canonical SMILES for [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate is COC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?

The InChIKey is VRXDIGJFTPWNEI-WTGGTCQISA-O. The full InChI is InChI=1S/C33H45N3O8/c1-32(2,3)43-21-25(29(38)44-33(4,5)6)34-28(37)24-16-13-18-35(20-24)22-42-31(40)36-19-12-11-17-26(36)27(30(39)41-7)23-14-9-8-10-15-23/h8-10,13-16,18,20,25-27H,11-12,17,19,21-22H2,1-7H3/p+1/t25?,26-,27?/m1/s1.

What are the key properties of [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?

[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate has a molecular weight of 612.74 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155011716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).