ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C21H26F3N3O6S — CID 145215566

IUPACethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1CCC2(CCCC2)/C(=N\OC)C1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O6S/c1-3-33-19(29)27(34(30,31)21(22,23)24)16-9-5-4-8-15(16)14-26-13-12-20(10-6-7-11-20)17(18(26)28)25-32-2/h4-5,8-9H,3,6-7,10-14H2,1-2H3/b25-17-
InChIKeyNUVHIWKWGYUOJA-UQQQWYQISA-N
MW505.52 g/mol
LogP3.79
Rot. Bonds6

About ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 145215566) has the molecular formula C21H26F3N3O6S and a molecular weight of 505.52 g/mol. Its IUPAC name is ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID145215566
Molecular FormulaC21H26F3N3O6S
Molecular Weight505.52 g/mol
Exact Mass505.15
IUPAC Nameethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCOC(=O)N(c1ccccc1CN1CCC2(CCCC2)/C(=N\OC)C1=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O6S/c1-3-33-19(29)27(34(30,31)21(22,23)24)16-9-5-4-8-15(16)14-26-13-12-20(10-6-7-11-20)17(18(26)28)25-32-2/h4-5,8-9H,3,6-7,10-14H2,1-2H3/b25-17-
InChIKeyNUVHIWKWGYUOJA-UQQQWYQISA-N
XLogP3.79
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.79
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-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 145215559
ethyl N-[2-[[(3E)-3-methoxyimino-6-methyl-2-oxopiperidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 145215606
propyl N-[2-[[3-(cyclopropylmethylsulfanyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 166514310
1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide
CID 145215612
ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde
CID 145215591
2-methylpropyl N-[2-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 69238269
ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane
CID 145215596
ethyl 2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-1-yl)acetate
CID 164899424
N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215681
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
1,1,1-trifluoro-N-[2-[(9-methoxy-8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]methanesulfonamide
CID 145215623
ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 14900173

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 145215566) is ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCOC(=O)N(c1ccccc1CN1CCC2(CCCC2)/C(=N\OC)C1=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is NUVHIWKWGYUOJA-UQQQWYQISA-N. The full InChI is InChI=1S/C21H26F3N3O6S/c1-3-33-19(29)27(34(30,31)21(22,23)24)16-9-5-4-8-15(16)14-26-13-12-20(10-6-7-11-20)17(18(26)28)25-32-2/h4-5,8-9H,3,6-7,10-14H2,1-2H3/b25-17-.
What are the key properties of ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 505.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 145215566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).