[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate

C16H24N3O9P — CID 129226727

About [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate (PubChem CID 129226727) has the molecular formula C16H24N3O9P and a molecular weight of 433.35 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate
• PubChem CID: 129226727
• Molecular Formula: C16H24N3O9P
• Molecular Weight: 433.35 g/mol
• Exact Mass: 433.13
• IUPAC Name: [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-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/h5,8,13H,6-7,9-10H2,1-4H3,(H,17,21)/t13-,29+/m0/s1
• InChIKey: UJDMKYBHXMGTHS-CAMPQQCRSA-N
• XLogP: 0.78
• TPSA: 144.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.35
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
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 [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate?

The IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate (CID 129226727) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate.

What is the SMILES notation for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate?

The canonical SMILES for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-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 [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate?

The InChIKey is UJDMKYBHXMGTHS-CAMPQQCRSA-N. 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/h5,8,13H,6-7,9-10H2,1-4H3,(H,17,21)/t13-,29+/m0/s1.

What are the key properties of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate?

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate has a molecular weight of 433.35 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 129226727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).