tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate

C13H21N3O3 — CID 59373656

IUPACtert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate
SMILESCC1=NC2(CCCN(C(=O)OC(C)(C)C)C2)C(=O)N1
InChIInChI=1S/C13H21N3O3/c1-9-14-10(17)13(15-9)6-5-7-16(8-13)11(18)19-12(2,3)4/h5-8H2,1-4H3,(H,14,15,17)
InChIKeyBNTXSOBVDKBFIB-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds

About tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate

tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate (PubChem CID 59373656) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate
PubChem CID59373656
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate
SMILESCC1=NC2(CCCN(C(=O)OC(C)(C)C)C2)C(=O)N1
InChIInChI=1S/C13H21N3O3/c1-9-14-10(17)13(15-9)6-5-7-16(8-13)11(18)19-12(2,3)4/h5-8H2,1-4H3,(H,14,15,17)
InChIKeyBNTXSOBVDKBFIB-UHFFFAOYSA-N
XLogP1.30
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate (CID 59373656) is tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate is CC1=NC2(CCCN(C(=O)OC(C)(C)C)C2)C(=O)N1.
What is the InChIKey of tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate?
The InChIKey is BNTXSOBVDKBFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-14-10(17)13(15-9)6-5-7-16(8-13)11(18)19-12(2,3)4/h5-8H2,1-4H3,(H,14,15,17).
What are the key properties of tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate?
tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-ene-9-carboxylate is sourced from PubChem (CID 59373656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).