[(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

C21H37N2O9P — CID 129219003

About [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

[(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129219003) has the molecular formula C21H37N2O9P and a molecular weight of 492.51 g/mol. Its IUPAC name is [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 129219003
• Molecular Formula: C21H37N2O9P
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.22
• IUPAC Name: [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CN1CCCC(OC(=O)CCNC(=O)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OCC2(C)C)C1
• InChI: InChI=1S/C21H37N2O9P/c1-20(2,3)19(26)28-14-30-33(27)29-13-21(4,5)17(32-33)18(25)22-10-9-16(24)31-15-8-7-11-23(6)12-15/h15,17H,7-14H2,1-6H3,(H,22,25)/t15?,17-,33?/m0/s1
• InChIKey: PLXUWZCXYZGMDD-PJYKKJAWSA-N
• XLogP: 2.24
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129219003) is [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is CN1CCCC(OC(=O)CCNC(=O)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OCC2(C)C)C1.

What is the InChIKey of [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is PLXUWZCXYZGMDD-PJYKKJAWSA-N. The full InChI is InChI=1S/C21H37N2O9P/c1-20(2,3)19(26)28-14-30-33(27)29-13-21(4,5)17(32-33)18(25)22-10-9-16(24)31-15-8-7-11-23(6)12-15/h15,17H,7-14H2,1-6H3,(H,22,25)/t15?,17-,33?/m0/s1.

What are the key properties of [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

[(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 492.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5,5-dimethyl-4-[[3-(1-methylpiperidin-3-yl)oxy-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129219003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).