tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate

C22H33F3NO6P — CID 174214416

IUPACtert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
SMILESCCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(C)C(=O)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H33F3NO6P/c1-8-30-33(29,31-9-2)18(20(28)32-21(5,6)7)14(3)19(27)26-15(4)16-10-12-17(13-11-16)22(23,24)25/h10-15,18H,8-9H2,1-7H3,(H,26,27)
InChIKeyPMOMXYNWCOLMBI-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.50
Rot. Bonds10

About tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate

tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate (PubChem CID 174214416) has the molecular formula C22H33F3NO6P and a molecular weight of 495.48 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
PubChem CID174214416
Molecular FormulaC22H33F3NO6P
Molecular Weight495.48 g/mol
Exact Mass495.20
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
SMILESCCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(C)C(=O)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H33F3NO6P/c1-8-30-33(29,31-9-2)18(20(28)32-21(5,6)7)14(3)19(27)26-15(4)16-10-12-17(13-11-16)22(23,24)25/h10-15,18H,8-9H2,1-7H3,(H,26,27)
InChIKeyPMOMXYNWCOLMBI-UHFFFAOYSA-N
XLogP5.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
(1-methylpiperidin-4-yl) 2-diethoxyphosphoryl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 174227415
3-amino-2-methyl-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119706895
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
CID 166098865
tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 156800063
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
CID 102030596
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate (CID 174214416) is tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate is CCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(C)C(=O)NC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
The InChIKey is PMOMXYNWCOLMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3NO6P/c1-8-30-33(29,31-9-2)18(20(28)32-21(5,6)7)14(3)19(27)26-15(4)16-10-12-17(13-11-16)22(23,24)25/h10-15,18H,8-9H2,1-7H3,(H,26,27).
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate?
tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate has a molecular weight of 495.48 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate is sourced from PubChem (CID 174214416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).