ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate

C18H27F3NO5P — CID 139092644

IUPACethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate
SMILESCCOC(=O)C[C@@H]([C@H](Nc1ccc(C)cc1)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C18H27F3NO5P/c1-5-25-16(23)12-15(28(24,26-6-2)27-7-3)17(18(19,20)21)22-14-10-8-13(4)9-11-14/h8-11,15,17,22H,5-7,12H2,1-4H3/t15-,17-/m0/s1
InChIKeyADEDRRSXOZFHFO-RDJZCZTQSA-N
MW425.38 g/mol
LogP4.93
Rot. Bonds11

About ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate

ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate (PubChem CID 139092644) has the molecular formula C18H27F3NO5P and a molecular weight of 425.38 g/mol. Its IUPAC name is ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate
PubChem CID139092644
Molecular FormulaC18H27F3NO5P
Molecular Weight425.38 g/mol
Exact Mass425.16
IUPAC Nameethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate
SMILESCCOC(=O)C[C@@H]([C@H](Nc1ccc(C)cc1)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C18H27F3NO5P/c1-5-25-16(23)12-15(28(24,26-6-2)27-7-3)17(18(19,20)21)22-14-10-8-13(4)9-11-14/h8-11,15,17,22H,5-7,12H2,1-4H3/t15-,17-/m0/s1
InChIKeyADEDRRSXOZFHFO-RDJZCZTQSA-N
XLogP4.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate?
The IUPAC name of ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate (CID 139092644) is ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate.
What is the SMILES notation for ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate?
The canonical SMILES for ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate is CCOC(=O)C[C@@H]([C@H](Nc1ccc(C)cc1)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate?
The InChIKey is ADEDRRSXOZFHFO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27F3NO5P/c1-5-25-16(23)12-15(28(24,26-6-2)27-7-3)17(18(19,20)21)22-14-10-8-13(4)9-11-14/h8-11,15,17,22H,5-7,12H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate?
ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate has a molecular weight of 425.38 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pentanoate is sourced from PubChem (CID 139092644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).