tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate

C21H32N2O2 — CID 66545135

IUPACtert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-14-8-7-11-21(23)12-15-22(16-13-21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeySZNJCDSUYKNZSE-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate

tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate (PubChem CID 66545135) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
PubChem CID66545135
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-14-8-7-11-21(23)12-15-22(16-13-21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeySZNJCDSUYKNZSE-UHFFFAOYSA-N
XLogP4.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
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 (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate (CID 66545135) is tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The InChIKey is SZNJCDSUYKNZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-14-8-7-11-21(23)12-15-22(16-13-21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3.
What are the key properties of tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate?
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 66545135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).