ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one

C40H65F3N6O8 — CID 160944788

IUPACethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one
SMILESC.C.CCOC(=O)N1CCC2(CC(=O)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(N4CCC4=O)CC3)C2)C1.O=C1CCN1C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H29N3O3.C10H13F3N2O2.C10H15NO3.2CH4/c1-2-24-17(23)20-10-6-18(13-20)11-15(12-18)19-7-3-14(4-8-19)21-9-5-16(21)22;11-10(12,13)9(17)14-4-1-7(2-5-14)15-6-3-8(15)16;1-2-14-9(13)11-4-3-10(7-11)5-8(12)6-10;;/h14-15H,2-13H2,1H3;7H,1-6H2;2-7H2,1H3;2*1H4
InChIKeySUYXCQGQZXPCET-UHFFFAOYSA-N
MW814.99 g/mol
LogP4.94
Rot. Bonds5

About ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one

ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one (PubChem CID 160944788) has the molecular formula C40H65F3N6O8 and a molecular weight of 814.99 g/mol. Its IUPAC name is ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Nameethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one
PubChem CID160944788
Molecular FormulaC40H65F3N6O8
Molecular Weight814.99 g/mol
Exact Mass814.48
IUPAC Nameethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one
SMILESC.C.CCOC(=O)N1CCC2(CC(=O)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(N4CCC4=O)CC3)C2)C1.O=C1CCN1C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H29N3O3.C10H13F3N2O2.C10H15NO3.2CH4/c1-2-24-17(23)20-10-6-18(13-20)11-15(12-18)19-7-3-14(4-8-19)21-9-5-16(21)22;11-10(12,13)9(17)14-4-1-7(2-5-14)15-6-3-8(15)16;1-2-14-9(13)11-4-3-10(7-11)5-8(12)6-10;;/h14-15H,2-13H2,1H3;7H,1-6H2;2-7H2,1H3;2*1H4
InChIKeySUYXCQGQZXPCET-UHFFFAOYSA-N
XLogP4.94
TPSA140.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.99
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one with MolForge

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Related Compounds

ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate
CID 118294701
1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one
CID 135298816
ethyl 2-[4-[(5S)-6-oxo-7-oxa-1-azaspiro[4.4]nonan-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 138542799
ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511707
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190711
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-[4-[1-[acetyl(ethyl)amino]propyl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;N-ethyl-N-(1-piperidin-4-ylpropyl)acetamide;methane
CID 158408994
ethyl 2-[4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295134
ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155201029
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one (CID 160944788) is ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one.
What is the SMILES notation for ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one is C.C.CCOC(=O)N1CCC2(CC(=O)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(N4CCC4=O)CC3)C2)C1.O=C1CCN1C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is SUYXCQGQZXPCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.C10H13F3N2O2.C10H15NO3.2CH4/c1-2-24-17(23)20-10-6-18(13-20)11-15(12-18)19-7-3-14(4-8-19)21-9-5-16(21)22;11-10(12,13)9(17)14-4-1-7(2-5-14)15-6-3-8(15)16;1-2-14-9(13)11-4-3-10(7-11)5-8(12)6-10;;/h14-15H,2-13H2,1H3;7H,1-6H2;2-7H2,1H3;2*1H4.
What are the key properties of ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one?
ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 814.99 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-[4-(2-oxoazetidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;methane;1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 160944788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).