2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C20H26F2N2O3 — CID 50930549

IUPAC2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CO/N=C\c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C20H26F2N2O3/c1-19(2)8-15-9-20(3,12-19)13-24(15)17(25)11-26-23-10-14-4-6-16(7-5-14)27-18(21)22/h4-7,10,15,18H,8-9,11-13H2,1-3H3/b23-10-/t15-,20+/m1/s1
InChIKeyPYAYWCJDXQXNSX-JQDIHAQVSA-N
MW380.44 g/mol
LogP4.07
Rot. Bonds6

About 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 50930549) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID50930549
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CO/N=C\c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C20H26F2N2O3/c1-19(2)8-15-9-20(3,12-19)13-24(15)17(25)11-26-23-10-14-4-6-16(7-5-14)27-18(21)22/h4-7,10,15,18H,8-9,11-13H2,1-3H3/b23-10-/t15-,20+/m1/s1
InChIKeyPYAYWCJDXQXNSX-JQDIHAQVSA-N
XLogP4.07
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98124322
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7494002
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11906825
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
2-[[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-(2,3-dihydroindol-1-yl)ethanone
CID 2446018
2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-(2,3-dihydroindol-1-yl)ethanone
CID 6905784
1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
N-cyclopentyl-2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxyacetamide
CID 6905797
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2445445

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 50930549) is 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CO/N=C\c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is PYAYWCJDXQXNSX-JQDIHAQVSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c1-19(2)8-15-9-20(3,12-19)13-24(15)17(25)11-26-23-10-14-4-6-16(7-5-14)27-18(21)22/h4-7,10,15,18H,8-9,11-13H2,1-3H3/b23-10-/t15-,20+/m1/s1.
What are the key properties of 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 380.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 50930549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).