(3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C25H29F5NO5P — CID 166914432

About (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

(3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166914432) has the molecular formula C25H29F5NO5P and a molecular weight of 549.47 g/mol. Its IUPAC name is (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 166914432
• Molecular Formula: C25H29F5NO5P
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.17
• IUPAC Name: (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CC(C)(C)C1
• InChI: InChI=1S/C25H29F5NO5P/c1-13(23(32)34-16-11-25(5,6)12-16)31-37(33,35-15-9-7-14(8-10-15)24(2,3)4)36-22-20(29)18(27)17(26)19(28)21(22)30/h7-10,13,16H,11-12H2,1-6H3,(H,31,33)
• InChIKey: IYOYSDQTZGFURQ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166914432) is (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CC(NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CC(C)(C)C1.

What is the InChIKey of (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is IYOYSDQTZGFURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5NO5P/c1-13(23(32)34-16-11-25(5,6)12-16)31-37(33,35-15-9-7-14(8-10-15)24(2,3)4)36-22-20(29)18(27)17(26)19(28)21(22)30/h7-10,13,16H,11-12H2,1-6H3,(H,31,33).

What are the key properties of (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

(3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 549.47 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).