tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate

C26H28FN2O3P — CID 11225089

IUPACtert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H28FN2O3P/c1-19(28-25(30)32-26(2,3)4)24(20-15-17-21(27)18-16-20)29-33(31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,1-4H3,(H,28,30)/b29-24+/t19-/m0/s1
InChIKeyRNXVEUWBLKMPQF-WKKOBIEJSA-N
MW466.49 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate (PubChem CID 11225089) has the molecular formula C26H28FN2O3P and a molecular weight of 466.49 g/mol. Its IUPAC name is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate
PubChem CID11225089
Molecular FormulaC26H28FN2O3P
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H28FN2O3P/c1-19(28-25(30)32-26(2,3)4)24(20-15-17-21(27)18-16-20)29-33(31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,1-4H3,(H,28,30)/b29-24+/t19-/m0/s1
InChIKeyRNXVEUWBLKMPQF-WKKOBIEJSA-N
XLogP5.46
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
CID 11465046
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
CID 11340884
tert-butyl N-[(Z)-1-(3,5-difluorophenyl)-3-ethenylimino-4-(4-methylphenyl)hex-4-en-2-yl]carbamate
CID 144506006
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]carbamate
CID 15145878
tert-butyl N-[2-(benzhydrylideneamino)-2-phenylethyl]carbamate
CID 166441381
tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate
CID 11312929
tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate
CID 11437512
tert-butyl N-[(1E,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
CID 23328394
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate
CID 11306074
tert-butyl N-(6-phenyl-2,3,4,5-tetrahydropyridin-5-yl)carbamate
CID 20806989
tert-butyl N-[(2S)-1-imino-3-methyl-1-phenylbutan-2-yl]carbamate
CID 89244299
tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate
CID 174403366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate (CID 11225089) is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is RNXVEUWBLKMPQF-WKKOBIEJSA-N. The full InChI is InChI=1S/C26H28FN2O3P/c1-19(28-25(30)32-26(2,3)4)24(20-15-17-21(27)18-16-20)29-33(31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,1-4H3,(H,28,30)/b29-24+/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 466.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 11225089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).