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

C14H23N3O3 — CID 50954799

IUPACmethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O
InChIInChI=1S/C14H23N3O3/c1-10(2)4-5-11-15-12(18)14(16-11)6-8-17(9-7-14)13(19)20-3/h10H,4-9H2,1-3H3,(H,15,16,18)
InChIKeyDGUQGPIYCVOADD-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.55
Rot. Bonds3

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

methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 50954799) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID50954799
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Namemethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O
InChIInChI=1S/C14H23N3O3/c1-10(2)4-5-11-15-12(18)14(16-11)6-8-17(9-7-14)13(19)20-3/h10H,4-9H2,1-3H3,(H,15,16,18)
InChIKeyDGUQGPIYCVOADD-UHFFFAOYSA-N
XLogP1.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 50954799) is methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is COC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O.
What is the InChIKey of methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is DGUQGPIYCVOADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)4-5-11-15-12(18)14(16-11)6-8-17(9-7-14)13(19)20-3/h10H,4-9H2,1-3H3,(H,15,16,18).
What are the key properties of methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 50954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).