ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C15H25N3O3 — CID 50950780

IUPACethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O
InChIInChI=1S/C15H25N3O3/c1-4-21-14(20)18-9-7-15(8-10-18)13(19)16-12(17-15)6-5-11(2)3/h11H,4-10H2,1-3H3,(H,16,17,19)
InChIKeyLCYFODVLKCQEFK-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 50950780) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID50950780
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O
InChIInChI=1S/C15H25N3O3/c1-4-21-14(20)18-9-7-15(8-10-18)13(19)16-12(17-15)6-5-11(2)3/h11H,4-10H2,1-3H3,(H,16,17,19)
InChIKeyLCYFODVLKCQEFK-UHFFFAOYSA-N
XLogP1.94
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 50950780) is ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O.
What is the InChIKey of ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is LCYFODVLKCQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-21-14(20)18-9-7-15(8-10-18)13(19)16-12(17-15)6-5-11(2)3/h11H,4-10H2,1-3H3,(H,16,17,19).
What are the key properties of ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 50950780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).