tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate

C13H21NO3 — CID 135395018

IUPACtert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCC(=O)C2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-4-6-13(14)7-5-10(15)9-13/h4-9H2,1-3H3
InChIKeyQKQMTBUNBUEFQE-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.51
Rot. Bonds

About tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate

tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate (PubChem CID 135395018) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
PubChem CID135395018
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCC(=O)C2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-4-6-13(14)7-5-10(15)9-13/h4-9H2,1-3H3
InChIKeyQKQMTBUNBUEFQE-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-oxo-1,9-diazaspiro[4.6]undecane-1-carboxylate
CID 130765018
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 2,2-dimethyl-8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
CID 155891564
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
tert-butyl 2,8-dioxo-1-azaspiro[4.5]decane-1-carboxylate
CID 58574724
bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid
CID 91800935
tert-butyl (5S)-7-oxo-1-azaspiro[4.4]non-8-ene-1-carboxylate
CID 10561852
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 6-oxo-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 170907562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate?
The IUPAC name of tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate (CID 135395018) is tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC12CCC(=O)C2.
What is the InChIKey of tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate?
The InChIKey is QKQMTBUNBUEFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-4-6-13(14)7-5-10(15)9-13/h4-9H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate?
tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 135395018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).