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

C20H34N4O3 — CID 59279681

IUPACtert-butyl 4-(3-ethyl-2-methyl-4-oxo-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
InChIInChI=1S/C20H34N4O3/c1-6-24-15(2)21-20(17(24)25)10-7-11-23(14-20)16-8-12-22(13-9-16)18(26)27-19(3,4)5/h16H,6-14H2,1-5H3
InChIKeyYPALVSPXSACYQW-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.50
Rot. Bonds2

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

tert-butyl 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (PubChem CID 59279681) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
PubChem CID59279681
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl 4-(3-ethyl-2-methyl-4-oxo-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
InChIInChI=1S/C20H34N4O3/c1-6-24-15(2)21-20(17(24)25)10-7-11-23(14-20)16-8-12-22(13-9-16)18(26)27-19(3,4)5/h16H,6-14H2,1-5H3
InChIKeyYPALVSPXSACYQW-UHFFFAOYSA-N
XLogP2.50
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.50
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-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-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate (CID 59279681) is tert-butyl 4-(3-ethyl-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-(3-ethyl-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-(3-ethyl-2-methyl-4-oxo-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.
What is the InChIKey of tert-butyl 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
The InChIKey is YPALVSPXSACYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-6-24-15(2)21-20(17(24)25)10-7-11-23(14-20)16-8-12-22(13-9-16)18(26)27-19(3,4)5/h16H,6-14H2,1-5H3.
What are the key properties of tert-butyl 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-ethyl-2-methyl-4-oxo-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 2.50, 2 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-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59279681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).