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

C18H29N3O9P+ — CID 137360693

About [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-ethyl-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-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 137360693) has the molecular formula C18H29N3O9P+ and a molecular weight of 462.42 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-ethyl-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-ethyl-1-methylpyrazole-5-carboxylate
• PubChem CID: 137360693
• Molecular Formula: C18H29N3O9P+
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.16
• IUPAC Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-ethyl-1-methylpyrazole-5-carboxylate
• SMILES: CCc1cc(C(=O)OCO[P+]2(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)n(C)n1
• InChI: InChI=1S/C18H28N3O9P/c1-6-12-9-13(21(4)20-12)17(24)27-11-29-31(25)28-10-18(2,3)15(30-31)16(23)19-8-7-14(22)26-5/h9,15,25H,6-8,10-11H2,1-5H3/p+1/t15-,31?/m0/s1
• InChIKey: HBMZNWPKMDCXGD-NENZQZOMSA-O
• XLogP: 0.90
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	0.90
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-ethyl-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-ethyl-1-methylpyrazole-5-carboxylate (CID 137360693) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 3-ethyl-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-ethyl-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-ethyl-1-methylpyrazole-5-carboxylate is CCc1cc(C(=O)OCO[P+]2(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)n(C)n1.

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-ethyl-1-methylpyrazole-5-carboxylate?

The InChIKey is HBMZNWPKMDCXGD-NENZQZOMSA-O. The full InChI is InChI=1S/C18H28N3O9P/c1-6-12-9-13(21(4)20-12)17(24)27-11-29-31(25)28-10-18(2,3)15(30-31)16(23)19-8-7-14(22)26-5/h9,15,25H,6-8,10-11H2,1-5H3/p+1/t15-,31?/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-ethyl-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-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 462.42 g/mol, XLogP of 0.90, 9 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-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 137360693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).