[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium

C25H38ClN3O9P+ — CID 58215040

About [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium

[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium (PubChem CID 58215040) has the molecular formula C25H38ClN3O9P+ and a molecular weight of 591.02 g/mol. Its IUPAC name is [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium
• PubChem CID: 58215040
• Molecular Formula: C25H38ClN3O9P+
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.20
• IUPAC Name: [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium
• SMILES: CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)OCO[P+](=O)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C25H37ClN3O9P/c1-16(2)19(28-21(31)27-13-24(5,6)38-22(32)36-15-37-39(34)35)20(30)29-12-11-25(33,23(3,4)14-29)17-7-9-18(26)10-8-17/h7-10,16,19,33H,11-15H2,1-6H3,(H2-,27,28,31,34,35)/p+1/t19-,25+/m1/s1
• InChIKey: RWUZVLMASYQHNT-CLOONOSVSA-O
• XLogP: 3.67
• TPSA: 163.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium?

The IUPAC name of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium (CID 58215040) is [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium?

The canonical SMILES for [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium is CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)OCO[P+](=O)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium?

The InChIKey is RWUZVLMASYQHNT-CLOONOSVSA-O. The full InChI is InChI=1S/C25H37ClN3O9P/c1-16(2)19(28-21(31)27-13-24(5,6)38-22(32)36-15-37-39(34)35)20(30)29-12-11-25(33,23(3,4)14-29)17-7-9-18(26)10-8-17/h7-10,16,19,33H,11-15H2,1-6H3,(H2-,27,28,31,34,35)/p+1/t19-,25+/m1/s1.

What are the key properties of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium?

[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium has a molecular weight of 591.02 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 58215040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).