tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate

C21H32N2O2 — CID 59818863

IUPACtert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-15-12-21(17-23)10-7-13-22(14-11-21)16-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
InChIKeyFFKHFKDEMVLKAB-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate

tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate (PubChem CID 59818863) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
PubChem CID59818863
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-15-12-21(17-23)10-7-13-22(14-11-21)16-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
InChIKeyFFKHFKDEMVLKAB-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
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-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate
CID 71134895
phenyl (5S)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232751
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate?
The IUPAC name of tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate (CID 59818863) is tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate?
The canonical SMILES for tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate?
The InChIKey is FFKHFKDEMVLKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-15-12-21(17-23)10-7-13-22(14-11-21)16-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3.
What are the key properties of tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate?
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.30, 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-2,9-diazaspiro[4.6]undecane-2-carboxylate is sourced from PubChem (CID 59818863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).