tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid

C15H24N4O7 — CID 118994113

IUPACtert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid
SMILESCN1C(=O)C2(CCNCC2)N=C1NC(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H22N4O3.C2H2O4/c1-12(2,3)20-11(19)15-10-16-13(9(18)17(10)4)5-7-14-8-6-13;3-1(4)2(5)6/h14H,5-8H2,1-4H3,(H,15,16,19);(H,3,4)(H,5,6)
InChIKeyYDUSSLXUWRLOQQ-UHFFFAOYSA-N
MW372.38 g/mol
LogP-0.38
Rot. Bonds

About tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid

tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid (PubChem CID 118994113) has the molecular formula C15H24N4O7 and a molecular weight of 372.38 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid
PubChem CID118994113
Molecular FormulaC15H24N4O7
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Nametert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid
SMILESCN1C(=O)C2(CCNCC2)N=C1NC(=O)OC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H22N4O3.C2H2O4/c1-12(2,3)20-11(19)15-10-16-13(9(18)17(10)4)5-7-14-8-6-13;3-1(4)2(5)6/h14H,5-8H2,1-4H3,(H,15,16,19);(H,3,4)(H,5,6)
InChIKeyYDUSSLXUWRLOQQ-UHFFFAOYSA-N
XLogP-0.38
TPSA157.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid?
The IUPAC name of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid (CID 118994113) is tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid.
What is the SMILES notation for tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid?
The canonical SMILES for tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid is CN1C(=O)C2(CCNCC2)N=C1NC(=O)OC(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid?
The InChIKey is YDUSSLXUWRLOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3.C2H2O4/c1-12(2,3)20-11(19)15-10-16-13(9(18)17(10)4)5-7-14-8-6-13;3-1(4)2(5)6/h14H,5-8H2,1-4H3,(H,15,16,19);(H,3,4)(H,5,6).
What are the key properties of tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid?
tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid has a molecular weight of 372.38 g/mol, XLogP of -0.38, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate;oxalic acid is sourced from PubChem (CID 118994113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).