methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate

C20H19F3N2O4 — CID 90802516

IUPACmethyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate
SMILESCON=C(C(=O)OC)c1cc(C)cc2c1on2C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-11-8-15(17(24-28-4)19(26)27-3)18-16(9-11)25(29-18)12(2)13-6-5-7-14(10-13)20(21,22)23/h5-10,12H,1-4H3
InChIKeyBHKONPZMYFDEQQ-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.69
Rot. Bonds5

About methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate

methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate (PubChem CID 90802516) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate
PubChem CID90802516
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Namemethyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate
SMILESCON=C(C(=O)OC)c1cc(C)cc2c1on2C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-11-8-15(17(24-28-4)19(26)27-3)18-16(9-11)25(29-18)12(2)13-6-5-7-14(10-13)20(21,22)23/h5-10,12H,1-4H3
InChIKeyBHKONPZMYFDEQQ-UHFFFAOYSA-N
XLogP4.69
TPSA65.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate with MolForge

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Related Compounds

methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]oxymethyl]phenyl]acetate
CID 18433736
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]acetate
CID 172930342
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87914713
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate?
The IUPAC name of methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate (CID 90802516) is methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate.
What is the SMILES notation for methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate?
The canonical SMILES for methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate is CON=C(C(=O)OC)c1cc(C)cc2c1on2C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate?
The InChIKey is BHKONPZMYFDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-11-8-15(17(24-28-4)19(26)27-3)18-16(9-11)25(29-18)12(2)13-6-5-7-14(10-13)20(21,22)23/h5-10,12H,1-4H3.
What are the key properties of methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate?
methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate has a molecular weight of 408.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-2-[3-methyl-8-[1-[3-(trifluoromethyl)phenyl]ethyl]-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]acetate is sourced from PubChem (CID 90802516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).