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

C21H36N4O3 — CID 59279746

IUPACtert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-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)N1C(C)C
InChIInChI=1S/C21H36N4O3/c1-15(2)25-16(3)22-21(18(25)26)10-7-11-24(14-21)17-8-12-23(13-9-17)19(27)28-20(4,5)6/h15,17H,7-14H2,1-6H3
InChIKeyWYGAIQKABFDAFM-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.89
Rot. Bonds2

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

tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (PubChem CID 59279746) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
PubChem CID59279746
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-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)N1C(C)C
InChIInChI=1S/C21H36N4O3/c1-15(2)25-16(3)22-21(18(25)26)10-7-11-24(14-21)17-8-12-23(13-9-17)19(27)28-20(4,5)6/h15,17H,7-14H2,1-6H3
InChIKeyWYGAIQKABFDAFM-UHFFFAOYSA-N
XLogP2.89
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-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-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (CID 59279746) is tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-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-3-propan-2-yl-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-3-propan-2-yl-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)N1C(C)C.
What is the InChIKey of tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The InChIKey is WYGAIQKABFDAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-15(2)25-16(3)22-21(18(25)26)10-7-11-24(14-21)17-8-12-23(13-9-17)19(27)28-20(4,5)6/h15,17H,7-14H2,1-6H3.
What are the key properties of tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59279746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).