ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H28N4O3 — CID 118385600

IUPACethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CNC(=O)N3)C2
InChIInChI=1S/C17H28N4O3/c1-2-24-16(23)21-12-3-4-13(21)10-14(9-12)20-7-5-17(6-8-20)11-18-15(22)19-17/h12-14H,2-11H2,1H3,(H2,18,19,22)
InChIKeyYMBJUPAHRVLRGV-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.29
Rot. Bonds2

About ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118385600) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118385600
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nameethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CNC(=O)N3)C2
InChIInChI=1S/C17H28N4O3/c1-2-24-16(23)21-12-3-4-13(21)10-14(9-12)20-7-5-17(6-8-20)11-18-15(22)19-17/h12-14H,2-11H2,1H3,(H2,18,19,22)
InChIKeyYMBJUPAHRVLRGV-UHFFFAOYSA-N
XLogP1.29
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118385600) is ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CNC(=O)N3)C2.
What is the InChIKey of ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YMBJUPAHRVLRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-2-24-16(23)21-12-3-4-13(21)10-14(9-12)20-7-5-17(6-8-20)11-18-15(22)19-17/h12-14H,2-11H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).