tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate

C13H21N3O2 — CID 178200523

IUPACtert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C#N)N2)C1
InChIInChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-7-6-13(9-16)5-4-10(8-14)15-13/h10,15H,4-7,9H2,1-3H3
InChIKeyBATRSFZHUXSCHK-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.64
Rot. Bonds

About tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate

tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate (PubChem CID 178200523) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate
PubChem CID178200523
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C#N)N2)C1
InChIInChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-7-6-13(9-16)5-4-10(8-14)15-13/h10,15H,4-7,9H2,1-3H3
InChIKeyBATRSFZHUXSCHK-UHFFFAOYSA-N
XLogP1.64
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
tert-butyl 9-fluoro-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 115048250
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 2,6-diazaspiro[4.6]undecane-2-carboxylate
CID 82623314
tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 56973607
tert-butyl (5S)-3-oxo-1,2,7-triazaspiro[4.4]nonane-7-carboxylate
CID 124710760
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
tert-butyl (3S)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637594
tert-butyl (3R)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate (CID 178200523) is tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(C#N)N2)C1.
What is the InChIKey of tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate?
The InChIKey is BATRSFZHUXSCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-7-6-13(9-16)5-4-10(8-14)15-13/h10,15H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate?
tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-1,7-diazaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 178200523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).