oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate

C22H23F5NO6P — CID 166913777

IUPACoxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate
SMILESCC(C)(C)c1ccc(OP(=O)(NCC(=O)OC2CCOC2)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H23F5NO6P/c1-22(2,3)12-4-6-13(7-5-12)33-35(30,28-10-15(29)32-14-8-9-31-11-14)34-21-19(26)17(24)16(23)18(25)20(21)27/h4-7,14H,8-11H2,1-3H3,(H,28,30)
InChIKeyAOCUVTSVUDUOHF-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.17
Rot. Bonds8

About oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate

oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate (PubChem CID 166913777) has the molecular formula C22H23F5NO6P and a molecular weight of 523.39 g/mol. Its IUPAC name is oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate.

Molecular Properties

Compound Nameoxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate
PubChem CID166913777
Molecular FormulaC22H23F5NO6P
Molecular Weight523.39 g/mol
Exact Mass523.12
IUPAC Nameoxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate
SMILESCC(C)(C)c1ccc(OP(=O)(NCC(=O)OC2CCOC2)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H23F5NO6P/c1-22(2,3)12-4-6-13(7-5-12)33-35(30,28-10-15(29)32-14-8-9-31-11-14)34-21-19(26)17(24)16(23)18(25)20(21)27/h4-7,14H,8-11H2,1-3H3,(H,28,30)
InChIKeyAOCUVTSVUDUOHF-UHFFFAOYSA-N
XLogP5.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate
CID 118180579
propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 118221340
propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 118221390
propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 118221391
L-Alanine, N-[(S)-([1,1'-biphenyl]-4-yloxy)(2,3,4,5,6-pentafluorophenoxy)phosphinyl]-, 1-methylethyl ester
CID 118571154
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377335
propan-2-yl (2S)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 134450475
propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 139474395
propan-2-yl (2R)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 141474089
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2-phenylphenoxy)phosphoryl]amino]propanoate
CID 141520176

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
The IUPAC name of oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate (CID 166913777) is oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate.
What is the SMILES notation for oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
The canonical SMILES for oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate is CC(C)(C)c1ccc(OP(=O)(NCC(=O)OC2CCOC2)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
The InChIKey is AOCUVTSVUDUOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5NO6P/c1-22(2,3)12-4-6-13(7-5-12)33-35(30,28-10-15(29)32-14-8-9-31-11-14)34-21-19(26)17(24)16(23)18(25)20(21)27/h4-7,14H,8-11H2,1-3H3,(H,28,30).
What are the key properties of oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate has a molecular weight of 523.39 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 166913777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).