tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate

C24H44N4O4 — CID 171687217

IUPACtert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCNC2)C1.CC(C)(C)OC(=O)N1CC2(CCCNC2)C1
InChIInChI=1S/2C12H22N2O2/c2*1-11(2,3)16-10(15)14-8-12(9-14)5-4-6-13-7-12/h2*13H,4-9H2,1-3H3
InChIKeyKJGOXPXWGXHILR-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.21
Rot. Bonds

About tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 171687217) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID171687217
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Nametert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCNC2)C1.CC(C)(C)OC(=O)N1CC2(CCCNC2)C1
InChIInChI=1S/2C12H22N2O2/c2*1-11(2,3)16-10(15)14-8-12(9-14)5-4-6-13-7-12/h2*13H,4-9H2,1-3H3
InChIKeyKJGOXPXWGXHILR-UHFFFAOYSA-N
XLogP3.21
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate (CID 171687217) is tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCNC2)C1.CC(C)(C)OC(=O)N1CC2(CCCNC2)C1.
What is the InChIKey of tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KJGOXPXWGXHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22N2O2/c2*1-11(2,3)16-10(15)14-8-12(9-14)5-4-6-13-7-12/h2*13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,8-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 171687217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).