ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate

C23H21F3NO3P — CID 122234251

IUPACethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3NO3P/c1-2-30-22(28)21(17-13-15-18(16-14-17)23(24,25)26)27-31(29,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyUYIJOJJORWSAGG-NRFANRHFSA-N
MW447.39 g/mol
LogP4.83
Rot. Bonds7

About ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate

ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 122234251) has the molecular formula C23H21F3NO3P and a molecular weight of 447.39 g/mol. Its IUPAC name is ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID122234251
Molecular FormulaC23H21F3NO3P
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Nameethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3NO3P/c1-2-30-22(28)21(17-13-15-18(16-14-17)23(24,25)26)27-31(29,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyUYIJOJJORWSAGG-NRFANRHFSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-amino-2-(4-(trifluoromethyl)phenyl)acetate
CID 18442492
Methyl 2-amino-2-(4-(trifluoromethyl)phenyl)acetate hydrochloride
CID 18526119
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 134918546
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
Ethyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate
CID 3957976
Methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate
CID 10736647
[2-Methoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]azanium
CID 23378438
Methyl (S)-2-amino-2-(4-(trifluoromethyl)phenyl)acetate
CID 28775404
Ethyl 2-[3-(aminomethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 57666647
Methyl 2-amino-2-phenyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 66813762
Ethyl 2-amino-2-phenyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 67426257

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate (CID 122234251) is ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate is CCOC(=O)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is UYIJOJJORWSAGG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21F3NO3P/c1-2-30-22(28)21(17-13-15-18(16-14-17)23(24,25)26)27-31(29,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21H,2H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 447.39 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 122234251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).