[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate

C25H44N3O9P — CID 129226813

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate (PubChem CID 129226813) has the molecular formula C25H44N3O9P and a molecular weight of 561.61 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 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate.

Molecular Properties

• Compound Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate
• PubChem CID: 129226813
• Molecular Formula: C25H44N3O9P
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.28
• IUPAC Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2NNC(C(C)(C)C)C23CCCCCC3)OCC1(C)C
• InChI: InChI=1S/C25H44N3O9P/c1-23(2,3)22-25(12-9-7-8-10-13-25)18(27-28-22)21(31)34-16-36-38(32)35-15-24(4,5)19(37-38)20(30)26-14-11-17(29)33-6/h18-19,22,27-28H,7-16H2,1-6H3,(H,26,30)/t18?,19-,22?,38?/m0/s1
• InChIKey: YLWKNPFXCOXPLL-MCYHNUGSSA-N
• XLogP: 2.96
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	2.96
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 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate?

The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate (CID 129226813) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-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 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate?

The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2NNC(C(C)(C)C)C23CCCCCC3)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 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate?

The InChIKey is YLWKNPFXCOXPLL-MCYHNUGSSA-N. The full InChI is InChI=1S/C25H44N3O9P/c1-23(2,3)22-25(12-9-7-8-10-13-25)18(27-28-22)21(31)34-16-36-38(32)35-15-24(4,5)19(37-38)20(30)26-14-11-17(29)33-6/h18-19,22,27-28H,7-16H2,1-6H3,(H,26,30)/t18?,19-,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 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate?

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 2.96, 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 4-tert-butyl-2,3-diazaspiro[4.6]undecane-1-carboxylate is sourced from PubChem (CID 129226813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).