[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium

C21H27NO3P+ — CID 135065870

IUPAC[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium
SMILESCc1ccc([P+](=O)OC(CCc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H26NO3P/c1-16-10-13-18(14-11-16)26(24)25-19(20(23)22-21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3/p+1
InChIKeyPROOZKZUNAUPPK-UHFFFAOYSA-O
MW372.43 g/mol
LogP4.30
Rot. Bonds7

About [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium

[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium (PubChem CID 135065870) has the molecular formula C21H27NO3P+ and a molecular weight of 372.43 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium
PubChem CID135065870
Molecular FormulaC21H27NO3P+
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium
SMILESCc1ccc([P+](=O)OC(CCc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H26NO3P/c1-16-10-13-18(14-11-16)26(24)25-19(20(23)22-21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3/p+1
InChIKeyPROOZKZUNAUPPK-UHFFFAOYSA-O
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.30
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

N-tert-butyl-2-hydroxy-4-phenylbutanamide
CID 72998744
(2S)-N-tert-butyl-2-hydroxy-4-phenylbutanamide
CID 11535992
N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214540
N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214542
N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214548
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135064192
Oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium
CID 135064193
[1-(Cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135064623
[1-(Benzylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135064624
[2-(Tert-butylamino)-1-cyclohexyl-2-oxoethoxy]-oxo-phenylphosphanium
CID 135065508
N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 135065871
N-tert-butyl-2-cyclohexyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxyacetamide
CID 135065872

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium?
The IUPAC name of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium (CID 135065870) is [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium.
What is the SMILES notation for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium?
The canonical SMILES for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium is Cc1ccc([P+](=O)OC(CCc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium?
The InChIKey is PROOZKZUNAUPPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26NO3P/c1-16-10-13-18(14-11-16)26(24)25-19(20(23)22-21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3/p+1.
What are the key properties of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium?
[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium has a molecular weight of 372.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium is sourced from PubChem (CID 135065870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).