tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate

C24H25F3N2O3 — CID 171802931

IUPACtert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C(=NO)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H25F3N2O3/c1-24(2,3)32-23(30)29-18-9-15(10-18)22(28-31)20(29)11-13-5-4-6-19(21(13)27)14-7-16(25)12-17(26)8-14/h4-8,12,15,18,20,31H,9-11H2,1-3H3
InChIKeyNFKYGWVZJGJXOB-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 171802931) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID171802931
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Nametert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C(=NO)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H25F3N2O3/c1-24(2,3)32-23(30)29-18-9-15(10-18)22(28-31)20(29)11-13-5-4-6-19(21(13)27)14-7-16(25)12-17(26)8-14/h4-8,12,15,18,20,31H,9-11H2,1-3H3
InChIKeyNFKYGWVZJGJXOB-UHFFFAOYSA-N
XLogP5.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302487
[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 174301843
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171803005
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one
CID 178070251
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
N-[(1S,3S,4S,6S)-2-(bicyclo[1.1.1]pentane-1-carbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
CID 170553396
tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate
CID 177365949
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
CID 165393577
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate (CID 171802931) is tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)C(=NO)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is NFKYGWVZJGJXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-24(2,3)32-23(30)29-18-9-15(10-18)22(28-31)20(29)11-13-5-4-6-19(21(13)27)14-7-16(25)12-17(26)8-14/h4-8,12,15,18,20,31H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate?
tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 171802931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).