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

C16H25N3O9P+ — CID 129218212

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

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate (PubChem CID 129218212) has the molecular formula C16H25N3O9P+ and a molecular weight of 434.36 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-methylpyrazole-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-methylpyrazole-3-carboxylate
• PubChem CID: 129218212
• Molecular Formula: C16H25N3O9P+
• Molecular Weight: 434.36 g/mol
• Exact Mass: 434.13
• IUPAC Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2ccnn2C)OCC1(C)C
• InChI: InChI=1S/C16H24N3O9P/c1-16(2)9-26-29(23,27-10-25-15(22)11-5-8-18-19(11)3)28-13(16)14(21)17-7-6-12(20)24-4/h5,8,13,23H,6-7,9-10H2,1-4H3/p+1/t13-,29?/m0/s1
• InChIKey: XNQSBQUNTGBIHU-OOBPLEAZSA-O
• XLogP: 0.34
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.36
LogP ≤ 5	0.34
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-methylpyrazole-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-methylpyrazole-3-carboxylate (CID 129218212) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpyrazole-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-methylpyrazole-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-methylpyrazole-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2ccnn2C)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-methylpyrazole-3-carboxylate?

The InChIKey is XNQSBQUNTGBIHU-OOBPLEAZSA-O. The full InChI is InChI=1S/C16H24N3O9P/c1-16(2)9-26-29(23,27-10-25-15(22)11-5-8-18-19(11)3)28-13(16)14(21)17-7-6-12(20)24-4/h5,8,13,23H,6-7,9-10H2,1-4H3/p+1/t13-,29?/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-methylpyrazole-3-carboxylate?

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate has a molecular weight of 434.36 g/mol, XLogP of 0.34, 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-methylpyrazole-3-carboxylate is sourced from PubChem (CID 129218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).