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

C23H25F5NO5P — CID 166914053

IUPACcyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1
InChIInChI=1S/C23H25F5NO5P/c1-12(22(30)32-14-6-5-7-14)29-35(31,33-15-10-8-13(9-11-15)23(2,3)4)34-21-19(27)17(25)16(24)18(26)20(21)28/h8-12,14H,5-7H2,1-4H3,(H,29,31)/t12-,35?/m0/s1
InChIKeyXZJJEWTWHYAXIG-TZCJEKNISA-N
MW521.42 g/mol
LogP6.32
Rot. Bonds8

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

cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166914053) has the molecular formula C23H25F5NO5P and a molecular weight of 521.42 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166914053
Molecular FormulaC23H25F5NO5P
Molecular Weight521.42 g/mol
Exact Mass521.14
IUPAC Namecyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1
InChIInChI=1S/C23H25F5NO5P/c1-12(22(30)32-14-6-5-7-14)29-35(31,33-15-10-8-13(9-11-15)23(2,3)4)34-21-19(27)17(25)16(24)18(26)20(21)28/h8-12,14H,5-7H2,1-4H3,(H,29,31)/t12-,35?/m0/s1
InChIKeyXZJJEWTWHYAXIG-TZCJEKNISA-N
XLogP6.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166914053) is cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is XZJJEWTWHYAXIG-TZCJEKNISA-N. The full InChI is InChI=1S/C23H25F5NO5P/c1-12(22(30)32-14-6-5-7-14)29-35(31,33-15-10-8-13(9-11-15)23(2,3)4)34-21-19(27)17(25)16(24)18(26)20(21)28/h8-12,14H,5-7H2,1-4H3,(H,29,31)/t12-,35?/m0/s1.
What are the key properties of cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 521.42 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).