ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C16H20FN3O3 — CID 12834315

IUPACethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
InChIInChI=1S/C16H20FN3O3/c1-2-23-15(22)19-9-7-16(8-10-19)14(21)18-11-20(16)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3,(H,18,21)
InChIKeyMPLUISYIZALWBE-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.71
Rot. Bonds2

About ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 12834315) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID12834315
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nameethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
InChIInChI=1S/C16H20FN3O3/c1-2-23-15(22)19-9-7-16(8-10-19)14(21)18-11-20(16)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3,(H,18,21)
InChIKeyMPLUISYIZALWBE-UHFFFAOYSA-N
XLogP1.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 59764598
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 6733383
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233
[5-(2-phenylethynyl)thiophen-2-yl]methyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 6736747
ethyl 4-[1-(4-fluorophenyl)-4-methyl-2-oxopyridine-3-carbonyl]piperazine-1-carboxylate
CID 172672823
1-(4-fluorophenyl)-8-[4-(5-methyl-1H-indol-2-yl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 157384099
8-(2,2-diphenylacetyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234209
1-(4-fluorophenyl)-8-[(2R)-2-(4-fluorophenyl)-2-hydroxycyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 11669379
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
8-butyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 123914569
8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 46939133

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 12834315) is ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CCOC(=O)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MPLUISYIZALWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-2-23-15(22)19-9-7-16(8-10-19)14(21)18-11-20(16)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3,(H,18,21).
What are the key properties of ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 12834315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).