tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate

C17H26F3N3O4 — CID 59373443

IUPACtert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate
SMILESCCN1C(=O)C2(CC1C)CN(C(=O)OC(C)(C)C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C17H26F3N3O4/c1-6-22-11(2)9-16(12(22)24)10-21(14(26)27-15(3,4)5)7-8-23(16)13(25)17(18,19)20/h11H,6-10H2,1-5H3
InChIKeyAVDRVLLRUZWBBN-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate

tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate (PubChem CID 59373443) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate
PubChem CID59373443
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate
SMILESCCN1C(=O)C2(CC1C)CN(C(=O)OC(C)(C)C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C17H26F3N3O4/c1-6-22-11(2)9-16(12(22)24)10-21(14(26)27-15(3,4)5)7-8-23(16)13(25)17(18,19)20/h11H,6-10H2,1-5H3
InChIKeyAVDRVLLRUZWBBN-UHFFFAOYSA-N
XLogP2.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate (CID 59373443) is tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate is CCN1C(=O)C2(CC1C)CN(C(=O)OC(C)(C)C)CCN2C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate?
The InChIKey is AVDRVLLRUZWBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O4/c1-6-22-11(2)9-16(12(22)24)10-21(14(26)27-15(3,4)5)7-8-23(16)13(25)17(18,19)20/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate?
tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-3-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 59373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).