tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C17H28F3N3O3 — CID 72703079

IUPACtert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCNC(=O)N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1C(F)(F)F
InChIInChI=1S/C17H28F3N3O3/c1-5-21-13(24)23-11-8-16(12(23)17(18,19)20)6-9-22(10-7-16)14(25)26-15(2,3)4/h12H,5-11H2,1-4H3,(H,21,24)
InChIKeyZJDBJWQENNDFDD-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 72703079) has the molecular formula C17H28F3N3O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID72703079
Molecular FormulaC17H28F3N3O3
Molecular Weight379.42 g/mol
Exact Mass379.21
IUPAC Nametert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCNC(=O)N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1C(F)(F)F
InChIInChI=1S/C17H28F3N3O3/c1-5-21-13(24)23-11-8-16(12(23)17(18,19)20)6-9-22(10-7-16)14(25)26-15(2,3)4/h12H,5-11H2,1-4H3,(H,21,24)
InChIKeyZJDBJWQENNDFDD-UHFFFAOYSA-N
XLogP3.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 6,6-difluoro-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 49761220
Tert-butyl 6,6-difluoro-2,8-diazaspiro(4.5)decane-2-carboxylate
CID 83670284
7-Boc-10,10-difluoro-2,7-diazaspiro[4.5]decane
CID 49761065
(r/s)-4-[(3-Trifluoromethyl-pyrrolidin-3-ylmethyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 58593029
tert-Butyl 1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 71305496
N-ethyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72703084
tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
CID 90856964
Tert-butyl 3-fluoro-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 122454021
tert-butyl (3S,4S)-3-fluoro-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 122455576
tert-butyl (3S,4R)-3-fluoro-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 122455765
tert-butyl (3R,4R)-3-fluoro-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 122488996
tert-butyl (3R,4S)-3-fluoro-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 122489085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 72703079) is tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is CCNC(=O)N1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1C(F)(F)F.
What is the InChIKey of tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZJDBJWQENNDFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N3O3/c1-5-21-13(24)23-11-8-16(12(23)17(18,19)20)6-9-22(10-7-16)14(25)26-15(2,3)4/h12H,5-11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethylcarbamoyl)-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 72703079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).