tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C18H28N2O2 — CID 167417865

IUPACtert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESC#CC1CCC(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)CC1
InChIInChI=1S/C18H28N2O2/c1-5-14-6-8-15(9-7-14)19-10-18(11-19)12-20(13-18)16(21)22-17(2,3)4/h1,14-15H,6-13H2,2-4H3
InChIKeyQTVKXOGEYIMIRJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 167417865) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID167417865
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESC#CC1CCC(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)CC1
InChIInChI=1S/C18H28N2O2/c1-5-14-6-8-15(9-7-14)19-10-18(11-19)12-20(13-18)16(21)22-17(2,3)4/h1,14-15H,6-13H2,2-4H3
InChIKeyQTVKXOGEYIMIRJ-UHFFFAOYSA-N
XLogP2.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155218899
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
tert-butyl 7-(cyclohexanecarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 163728766
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
tert-butyl 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 167417865) is tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is C#CC1CCC(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)CC1.
What is the InChIKey of tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is QTVKXOGEYIMIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-14-6-8-15(9-7-14)19-10-18(11-19)12-20(13-18)16(21)22-17(2,3)4/h1,14-15H,6-13H2,2-4H3.
What are the key properties of tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 167417865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).