[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate

C17H27N3O9P+ — CID 137360363

About [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate (PubChem CID 137360363) has the molecular formula C17H27N3O9P+ and a molecular weight of 448.39 g/mol. Its IUPAC name is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
• PubChem CID: 137360363
• Molecular Formula: C17H27N3O9P+
• Molecular Weight: 448.39 g/mol
• Exact Mass: 448.15
• IUPAC Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C)nn2C)OCC1(C)C
• InChI: InChI=1S/C17H26N3O9P/c1-11-8-12(20(4)19-11)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)18-7-6-13(21)25-5/h8,14,24H,6-7,9-10H2,1-5H3/p+1/t14-,30?/m0/s1
• InChIKey: NQDILUBADSNHPJ-FHEMDEPNSA-O
• XLogP: 0.65
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.39
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?

The IUPAC name of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate (CID 137360363) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate.

What is the SMILES notation for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?

The canonical SMILES for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C)nn2C)OCC1(C)C.

What is the InChIKey of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?

The InChIKey is NQDILUBADSNHPJ-FHEMDEPNSA-O. The full InChI is InChI=1S/C17H26N3O9P/c1-11-8-12(20(4)19-11)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)18-7-6-13(21)25-5/h8,14,24H,6-7,9-10H2,1-5H3/p+1/t14-,30?/m0/s1.

What are the key properties of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate?

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate has a molecular weight of 448.39 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 137360363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).