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

C25H46N3O9P — CID 129227107

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate (PubChem CID 129227107) has the molecular formula C25H46N3O9P and a molecular weight of 563.63 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate
• PubChem CID: 129227107
• Molecular Formula: C25H46N3O9P
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.30
• IUPAC Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate
• SMILES: CCCCCC(CC)N1C(C)CC(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)N1C
• InChI: InChI=1S/C25H46N3O9P/c1-8-10-11-12-19(9-2)28-18(3)15-20(27(28)6)24(31)34-17-36-38(32)35-16-25(4,5)22(37-38)23(30)26-14-13-21(29)33-7/h18-20,22H,8-17H2,1-7H3,(H,26,30)/t18?,19?,20?,22-,38?/m0/s1
• InChIKey: FTJUAPDKOMLNCV-YOTRRJOHSA-N
• XLogP: 3.40
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate?

The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate (CID 129227107) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate.

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

The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate is CCCCCC(CC)N1C(C)CC(C(=O)OCOP2(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O2)N1C.

What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate?

The InChIKey is FTJUAPDKOMLNCV-YOTRRJOHSA-N. The full InChI is InChI=1S/C25H46N3O9P/c1-8-10-11-12-19(9-2)28-18(3)15-20(27(28)6)24(31)34-17-36-38(32)35-16-25(4,5)22(37-38)23(30)26-14-13-21(29)33-7/h18-20,22H,8-17H2,1-7H3,(H,26,30)/t18?,19?,20?,22-,38?/m0/s1.

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate has a molecular weight of 563.63 g/mol, XLogP of 3.40, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethyl-1-octan-3-ylpyrazolidine-3-carboxylate is sourced from PubChem (CID 129227107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).