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

C20H34N4O3 — CID 59373387

IUPACtert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
SMILESCC(C)C1=NC2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)N1
InChIInChI=1S/C20H34N4O3/c1-14(2)16-21-17(25)20(22-16)9-6-10-24(13-20)15-7-11-23(12-8-15)18(26)27-19(3,4)5/h14-15H,6-13H2,1-5H3,(H,21,22,25)
InChIKeyDAYLYBBJHZTXNB-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.40
Rot. Bonds2

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

tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (PubChem CID 59373387) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
PubChem CID59373387
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
SMILESCC(C)C1=NC2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)N1
InChIInChI=1S/C20H34N4O3/c1-14(2)16-21-17(25)20(22-16)9-6-10-24(13-20)15-7-11-23(12-8-15)18(26)27-19(3,4)5/h14-15H,6-13H2,1-5H3,(H,21,22,25)
InChIKeyDAYLYBBJHZTXNB-UHFFFAOYSA-N
XLogP2.40
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (CID 59373387) is tert-butyl 4-(4-oxo-2-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-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is CC(C)C1=NC2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)N1.
What is the InChIKey of tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The InChIKey is DAYLYBBJHZTXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-14(2)16-21-17(25)20(22-16)9-6-10-24(13-20)15-7-11-23(12-8-15)18(26)27-19(3,4)5/h14-15H,6-13H2,1-5H3,(H,21,22,25).
What are the key properties of tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59373387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).