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

C17H21N3O2 — CID 102596667

IUPACtert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccccc1C#N)C2
InChIInChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-11-17(12-20)9-19(10-17)14-7-5-4-6-13(14)8-18/h4-7H,9-12H2,1-3H3
InChIKeyFFPRNMOYSRQYRE-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.62
Rot. Bonds1

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

tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 102596667) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID102596667
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccccc1C#N)C2
InChIInChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-11-17(12-20)9-19(10-17)14-7-5-4-6-13(14)8-18/h4-7H,9-12H2,1-3H3
InChIKeyFFPRNMOYSRQYRE-UHFFFAOYSA-N
XLogP2.62
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156902112
(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146111
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 102596667) is tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccccc1C#N)C2.
What is the InChIKey of tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is FFPRNMOYSRQYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-11-17(12-20)9-19(10-17)14-7-5-4-6-13(14)8-18/h4-7H,9-12H2,1-3H3.
What are the key properties of tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 102596667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).