2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H31N2O6P — CID 175799255

About 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 175799255) has the molecular formula C21H31N2O6P and a molecular weight of 438.46 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 175799255
• Molecular Formula: C21H31N2O6P
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@H]1C(=O)[C@H]2CCN1C2)Oc1ccccc1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C21H31N2O6P/c1-15(20(25)27-14-21(2,3)4)22-30(26,29-17-8-6-5-7-9-17)28-13-18-19(24)16-10-11-23(18)12-16/h5-9,15-16,18H,10-14H2,1-4H3,(H,22,26)/t15-,16-,18+,30?/m0/s1
• InChIKey: UZHWTVSQGNWQCU-HVYLXMBISA-N
• XLogP: 3.03
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 175799255) is 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@H]1C(=O)[C@H]2CCN1C2)Oc1ccccc1)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UZHWTVSQGNWQCU-HVYLXMBISA-N. The full InChI is InChI=1S/C21H31N2O6P/c1-15(20(25)27-14-21(2,3)4)22-30(26,29-17-8-6-5-7-9-17)28-13-18-19(24)16-10-11-23(18)12-16/h5-9,15-16,18H,10-14H2,1-4H3,(H,22,26)/t15-,16-,18+,30?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 438.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175799255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).