cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate

C19H17F5NO5P — CID 175420848

IUPACcyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C(=O)OC1CCC1)N(F)P(=O)(Oc1ccccc1)Oc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5NO5P/c1-11(19(26)28-12-8-5-9-12)25(24)31(27,29-13-6-3-2-4-7-13)30-15-10-14(20)16(21)18(23)17(15)22/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyZOAVYLPODRVOTN-UHFFFAOYSA-N
MW465.31 g/mol
LogP5.48
Rot. Bonds8

About cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate

cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 175420848) has the molecular formula C19H17F5NO5P and a molecular weight of 465.31 g/mol. Its IUPAC name is cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID175420848
Molecular FormulaC19H17F5NO5P
Molecular Weight465.31 g/mol
Exact Mass465.08
IUPAC Namecyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C(=O)OC1CCC1)N(F)P(=O)(Oc1ccccc1)Oc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5NO5P/c1-11(19(26)28-12-8-5-9-12)25(24)31(27,29-13-6-3-2-4-7-13)30-15-10-14(20)16(21)18(23)17(15)22/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyZOAVYLPODRVOTN-UHFFFAOYSA-N
XLogP5.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 161485657
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
diphenyl hydrogen phosphate;1,2,3,4,5-pentafluorobenzene
CID 155318803
cycloheptyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 59853405
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038
(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate
CID 178108613
spiro[3.3]heptan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 167342612
propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 163830572
cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate
CID 152827269
[[2-(2-aminoethyl)phenoxy]-(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-oxophosphanium
CID 136656120
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 175724925

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate (CID 175420848) is cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate is CC(C(=O)OC1CCC1)N(F)P(=O)(Oc1ccccc1)Oc1cc(F)c(F)c(F)c1F.
What is the InChIKey of cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is ZOAVYLPODRVOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5NO5P/c1-11(19(26)28-12-8-5-9-12)25(24)31(27,29-13-6-3-2-4-7-13)30-15-10-14(20)16(21)18(23)17(15)22/h2-4,6-7,10-12H,5,8-9H2,1H3.
What are the key properties of cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate?
cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 465.31 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[fluoro-[phenoxy-(2,3,4,5-tetrafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 175420848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).