tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate

C28H32FN2O3P — CID 11340884

IUPACtert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H32FN2O3P/c1-20(2)25(30-27(32)34-28(3,4)5)26(21-16-18-22(29)19-17-21)31-35(33,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-20,25H,1-5H3,(H,30,32)/b31-26-/t25-/m0/s1
InChIKeySMJREWCMVZVHEW-SOQFJNGYSA-N
MW494.55 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate

tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate (PubChem CID 11340884) has the molecular formula C28H32FN2O3P and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
PubChem CID11340884
Molecular FormulaC28H32FN2O3P
Molecular Weight494.55 g/mol
Exact Mass494.21
IUPAC Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H32FN2O3P/c1-20(2)25(30-27(32)34-28(3,4)5)26(21-16-18-22(29)19-17-21)31-35(33,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-20,25H,1-5H3,(H,30,32)/b31-26-/t25-/m0/s1
InChIKeySMJREWCMVZVHEW-SOQFJNGYSA-N
XLogP6.09
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate (CID 11340884) is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate is CC(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)-3-methylbutan-2-yl]carbamate?
The InChIKey is SMJREWCMVZVHEW-SOQFJNGYSA-N. The full InChI is InChI=1S/C28H32FN2O3P/c1-20(2)25(30-27(32)34-28(3,4)5)26(21-16-18-22(29)19-17-21)31-35(33,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-20,25H,1-5H3,(H,30,32)/b31-26-/t25-/m0/s1.
What are the key properties of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 6.09, 7 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)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 11340884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).