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

C58H54F14N3O15P3 — CID 161485657

IUPACcyclobutyl (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
SMILESC[C@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.C[C@H](N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.Cc1c(F)c(F)c(F)c(O[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)c1F
InChIInChI=1S/C20H20F4NO5P.2C19H17F5NO5P/c1-11-15(21)17(23)18(24)19(16(11)22)30-31(27,29-14-7-4-3-5-8-14)25-12(2)20(26)28-13-9-6-10-13;2*1-10(19(26)28-11-8-5-9-11)25-31(27,29-12-6-3-2-4-7-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h3-5,7-8,12-13H,6,9-10H2,1-2H3,(H,25,27);2*2-4,6-7,10-11H,5,8-9H2,1H3,(H,25,27)/t12-,31+;10-,31?;10-,31-/m000/s1
InChIKeyWEYCCSKVKYDUDC-UQTCJLGESA-N
MW1391.97 g/mol
LogP15.23
Rot. Bonds24

About 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

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 (PubChem CID 161485657) has the molecular formula C58H54F14N3O15P3 and a molecular weight of 1391.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclobutyl (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
PubChem CID161485657
Molecular FormulaC58H54F14N3O15P3
Molecular Weight1391.97 g/mol
Exact Mass1391.25
IUPAC Namecyclobutyl (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
SMILESC[C@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.C[C@H](N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.Cc1c(F)c(F)c(F)c(O[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)c1F
InChIInChI=1S/C20H20F4NO5P.2C19H17F5NO5P/c1-11-15(21)17(23)18(24)19(16(11)22)30-31(27,29-14-7-4-3-5-8-14)25-12(2)20(26)28-13-9-6-10-13;2*1-10(19(26)28-11-8-5-9-11)25-31(27,29-12-6-3-2-4-7-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h3-5,7-8,12-13H,6,9-10H2,1-2H3,(H,25,27);2*2-4,6-7,10-11H,5,8-9H2,1H3,(H,25,27)/t12-,31+;10-,31?;10-,31-/m000/s1
InChIKeyWEYCCSKVKYDUDC-UQTCJLGESA-N
XLogP15.23
TPSA221.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.97
LogP ≤ 515.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
spiro[3.3]heptan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 167342612
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
(3,3-dimethylcyclobutyl) 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166914432
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
cycloheptyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 59853405
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 174844841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.C[C@H](N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCC1.Cc1c(F)c(F)c(F)c(O[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)c1F.
What is the InChIKey of 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?
The InChIKey is WEYCCSKVKYDUDC-UQTCJLGESA-N. The full InChI is InChI=1S/C20H20F4NO5P.2C19H17F5NO5P/c1-11-15(21)17(23)18(24)19(16(11)22)30-31(27,29-14-7-4-3-5-8-14)25-12(2)20(26)28-13-9-6-10-13;2*1-10(19(26)28-11-8-5-9-11)25-31(27,29-12-6-3-2-4-7-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h3-5,7-8,12-13H,6,9-10H2,1-2H3,(H,25,27);2*2-4,6-7,10-11H,5,8-9H2,1H3,(H,25,27)/t12-,31+;10-,31?;10-,31-/m000/s1.
What are the key properties of 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?
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 has a molecular weight of 1391.97 g/mol, XLogP of 15.23, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161485657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).