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

C19H34N3O9P — CID 129226812

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

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate (PubChem CID 129226812) has the molecular formula C19H34N3O9P and a molecular weight of 479.47 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 5-tert-butylpyrazolidine-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 5-tert-butylpyrazolidine-3-carboxylate
• PubChem CID: 129226812
• Molecular Formula: C19H34N3O9P
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.20
• IUPAC Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2)OCC1(C)C
• InChI: InChI=1S/C19H34N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h12-13,15,21-22H,7-11H2,1-6H3,(H,20,24)/t12?,13?,15-,32?/m0/s1
• InChIKey: XBPFHPAYKAUDOF-XQCULXQXSA-N
• XLogP: 1.01
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
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)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-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 5-tert-butylpyrazolidine-3-carboxylate (CID 129226812) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-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 5-tert-butylpyrazolidine-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 5-tert-butylpyrazolidine-3-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)NN2)OCC1(C)C.

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

The InChIKey is XBPFHPAYKAUDOF-XQCULXQXSA-N. The full InChI is InChI=1S/C19H34N3O9P/c1-18(2,3)13-9-12(21-22-13)17(25)28-11-30-32(26)29-10-19(4,5)15(31-32)16(24)20-8-7-14(23)27-6/h12-13,15,21-22H,7-11H2,1-6H3,(H,20,24)/t12?,13?,15-,32?/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 5-tert-butylpyrazolidine-3-carboxylate?

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butylpyrazolidine-3-carboxylate has a molecular weight of 479.47 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 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 5-tert-butylpyrazolidine-3-carboxylate is sourced from PubChem (CID 129226812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).