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

C20H33N3O9P+ — CID 129218388

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

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (PubChem CID 129218388) has the molecular formula C20H33N3O9P+ and a molecular weight of 490.47 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 3-tert-butyl-1-methylpyrazole-5-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 3-tert-butyl-1-methylpyrazole-5-carboxylate
• PubChem CID: 129218388
• Molecular Formula: C20H33N3O9P+
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.19
• IUPAC Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)C)nn2C)OCC1(C)C
• InChI: InChI=1S/C20H32N3O9P/c1-19(2,3)14-10-13(23(6)22-14)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-7/h10,16,27H,8-9,11-12H2,1-7H3/p+1/t16-,33?/m0/s1
• InChIKey: LPKYLXCIEGPKGX-PKSJVXGASA-O
• XLogP: 1.64
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	1.64
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 3-tert-butyl-1-methylpyrazole-5-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 3-tert-butyl-1-methylpyrazole-5-carboxylate (CID 129218388) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-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 3-tert-butyl-1-methylpyrazole-5-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 3-tert-butyl-1-methylpyrazole-5-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2cc(C(C)(C)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 3-tert-butyl-1-methylpyrazole-5-carboxylate?

The InChIKey is LPKYLXCIEGPKGX-PKSJVXGASA-O. The full InChI is InChI=1S/C20H32N3O9P/c1-19(2,3)14-10-13(23(6)22-14)18(26)29-12-31-33(27)30-11-20(4,5)16(32-33)17(25)21-9-8-15(24)28-7/h10,16,27H,8-9,11-12H2,1-7H3/p+1/t16-,33?/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 3-tert-butyl-1-methylpyrazole-5-carboxylate?

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate has a molecular weight of 490.47 g/mol, XLogP of 1.64, 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 3-tert-butyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 129218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).