tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate

C21H23F2NO3 — CID 173332454

IUPACtert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate
SMILESC[C@@H](C=Cc1cc(F)cc(-c2ccc(F)cc2)c1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23F2NO3/c1-14(24(26)20(25)27-21(2,3)4)5-6-15-11-17(13-19(23)12-15)16-7-9-18(22)10-8-16/h5-14,26H,1-4H3/t14-/m0/s1
InChIKeyQQNUBBIVWVFARP-AWEZNQCLSA-N
MW375.42 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate

tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate (PubChem CID 173332454) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate
PubChem CID173332454
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nametert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate
SMILESC[C@@H](C=Cc1cc(F)cc(-c2ccc(F)cc2)c1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23F2NO3/c1-14(24(26)20(25)27-21(2,3)4)5-6-15-11-17(13-19(23)12-15)16-7-9-18(22)10-8-16/h5-14,26H,1-4H3/t14-/m0/s1
InChIKeyQQNUBBIVWVFARP-AWEZNQCLSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [[(E,2S)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 139702329
tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 139702312
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
1-[(Z,2S)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 6603738
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 155250734
N-[(E)-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]but-3-en-2-yl]-N-hydroxyacetamide
CID 24954253
tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130381396
tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate
CID 122439265
tert-butyl N-[(E)-4-(4-fluorophenyl)-2-hydroxybut-3-enyl]-N-(furan-2-yl)carbamate
CID 25188145
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate
CID 138470259
tert-butyl N-[4-[[4-(4-fluorophenyl)phenyl]-hydroxymethyl]phenyl]carbamate
CID 155206873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate (CID 173332454) is tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate is C[C@@H](C=Cc1cc(F)cc(-c2ccc(F)cc2)c1)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate?
The InChIKey is QQNUBBIVWVFARP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-14(24(26)20(25)27-21(2,3)4)5-6-15-11-17(13-19(23)12-15)16-7-9-18(22)10-8-16/h5-14,26H,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate?
tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate has a molecular weight of 375.42 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[3-fluoro-5-(4-fluorophenyl)phenyl]but-3-en-2-yl]-N-hydroxycarbamate is sourced from PubChem (CID 173332454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).