tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H32N2O2 — CID 155218899

IUPACtert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC#CC1CCC(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C20H32N2O2/c1-5-16-6-8-17(9-7-16)21-12-10-20(11-13-21)14-22(15-20)18(23)24-19(2,3)4/h1,16-17H,6-15H2,2-4H3
InChIKeyRLLHHVUQTQALKQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 155218899) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID155218899
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC#CC1CCC(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C20H32N2O2/c1-5-16-6-8-17(9-7-16)21-12-10-20(11-13-21)14-22(15-20)18(23)24-19(2,3)4/h1,16-17H,6-15H2,2-4H3
InChIKeyRLLHHVUQTQALKQ-UHFFFAOYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.51
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 6-(4-ethynylcyclohexyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 167417865
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
tert-butyl 7-(cyclohexanecarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 163728766
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 155218899) is tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is C#CC1CCC(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is RLLHHVUQTQALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-5-16-6-8-17(9-7-16)21-12-10-20(11-13-21)14-22(15-20)18(23)24-19(2,3)4/h1,16-17H,6-15H2,2-4H3.
What are the key properties of tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155218899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).