tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate

C18H27N3O2 — CID 122235278

IUPACtert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNCCN2Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)20-13-18(14-20)12-19-9-10-21(18)11-15-7-5-4-6-8-15/h4-8,19H,9-14H2,1-3H3
InChIKeyVHNMMOGMABRKFU-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate

tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate (PubChem CID 122235278) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
PubChem CID122235278
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNCCN2Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)20-13-18(14-20)12-19-9-10-21(18)11-15-7-5-4-6-8-15/h4-8,19H,9-14H2,1-3H3
InChIKeyVHNMMOGMABRKFU-UHFFFAOYSA-N
XLogP2.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate (CID 122235278) is tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CNCCN2Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is VHNMMOGMABRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)20-13-18(14-20)12-19-9-10-21(18)11-15-7-5-4-6-8-15/h4-8,19H,9-14H2,1-3H3.
What are the key properties of tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 122235278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).