ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C18H22F3N3O6S — CID 145215606

IUPACethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1C(=O)/C(=N/OC)CCC1C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H22F3N3O6S/c1-4-30-17(26)24(31(27,28)18(19,20)21)15-8-6-5-7-13(15)11-23-12(2)9-10-14(16(23)25)22-29-3/h5-8,12H,4,9-11H2,1-3H3/b22-14+
InChIKeyQGSPXFRZJDJAQX-HYARGMPZSA-N
MW465.45 g/mol
LogP3.01
Rot. Bonds6

About ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 145215606) has the molecular formula C18H22F3N3O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID145215606
Molecular FormulaC18H22F3N3O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Nameethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1C(=O)/C(=N/OC)CCC1C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H22F3N3O6S/c1-4-30-17(26)24(31(27,28)18(19,20)21)15-8-6-5-7-13(15)11-23-12(2)9-10-14(16(23)25)22-29-3/h5-8,12H,4,9-11H2,1-3H3/b22-14+
InChIKeyQGSPXFRZJDJAQX-HYARGMPZSA-N
XLogP3.01
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 145215566
propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 166514310
ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde
CID 145215591
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CID 69238269
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 66644833
1-[(2-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733507
N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
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CID 11270532
1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
CID 19385519
ethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838067
ethyl N-cyclopropyl-N-[(2-methoxyphenyl)methyl]carbamate
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ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 145215606) is ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCOC(=O)N(c1ccccc1CN1C(=O)/C(=N/OC)CCC1C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is QGSPXFRZJDJAQX-HYARGMPZSA-N. The full InChI is InChI=1S/C18H22F3N3O6S/c1-4-30-17(26)24(31(27,28)18(19,20)21)15-8-6-5-7-13(15)11-23-12(2)9-10-14(16(23)25)22-29-3/h5-8,12H,4,9-11H2,1-3H3/b22-14+.
What are the key properties of ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 465.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 145215606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).