tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate

C18H30N4O3 — CID 59279763

IUPACtert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
SMILESCC1=NC2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)N1
InChIInChI=1S/C18H30N4O3/c1-13-19-15(23)18(20-13)8-5-9-22(12-18)14-6-10-21(11-7-14)16(24)25-17(2,3)4/h14H,5-12H2,1-4H3,(H,19,20,23)
InChIKeyYUQXPDZWFNDLNA-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate

tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (PubChem CID 59279763) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
PubChem CID59279763
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Nametert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
SMILESCC1=NC2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)N1
InChIInChI=1S/C18H30N4O3/c1-13-19-15(23)18(20-13)8-5-9-22(12-18)14-6-10-21(11-7-14)16(24)25-17(2,3)4/h14H,5-12H2,1-4H3,(H,19,20,23)
InChIKeyYUQXPDZWFNDLNA-UHFFFAOYSA-N
XLogP1.77
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (CID 59279763) is tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is CC1=NC2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)N1.
What is the InChIKey of tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The InChIKey is YUQXPDZWFNDLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-13-19-15(23)18(20-13)8-5-9-22(12-18)14-6-10-21(11-7-14)16(24)25-17(2,3)4/h14H,5-12H2,1-4H3,(H,19,20,23).
What are the key properties of tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59279763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).