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

C22H38N4O3 — CID 59373373

IUPACtert-butyl 4-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
SMILESCCN1C(=O)C2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)N=C1C(C)C
InChIInChI=1S/C22H38N4O3/c1-7-26-18(16(2)3)23-22(19(26)27)11-8-12-25(15-22)17-9-13-24(14-10-17)20(28)29-21(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyAIKZSXRZOMVQJH-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.14
Rot. Bonds3

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

tert-butyl 4-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (PubChem CID 59373373) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 4-(3-ethyl-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-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
PubChem CID59373373
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Nametert-butyl 4-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
SMILESCCN1C(=O)C2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)N=C1C(C)C
InChIInChI=1S/C22H38N4O3/c1-7-26-18(16(2)3)23-22(19(26)27)11-8-12-25(15-22)17-9-13-24(14-10-17)20(28)29-21(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyAIKZSXRZOMVQJH-UHFFFAOYSA-N
XLogP3.14
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethyl-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-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (CID 59373373) is tert-butyl 4-(3-ethyl-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-(3-ethyl-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-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is CCN1C(=O)C2(CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)N=C1C(C)C.
What is the InChIKey of tert-butyl 4-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The InChIKey is AIKZSXRZOMVQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-7-26-18(16(2)3)23-22(19(26)27)11-8-12-25(15-22)17-9-13-24(14-10-17)20(28)29-21(4,5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of tert-butyl 4-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-ethyl-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 406.57 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethyl-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 59373373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).