tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C21H32N2O3 — CID 22490278

IUPACtert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C)CN(Cc3ccccc3)CC(C)(C1)C2O
InChIInChI=1S/C21H32N2O3/c1-19(2,3)26-18(25)23-14-20(4)12-22(11-16-9-7-6-8-10-16)13-21(5,15-23)17(20)24/h6-10,17,24H,11-15H2,1-5H3
InChIKeyBUUZSYTWIFDSOJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 22490278) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID22490278
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C)CN(Cc3ccccc3)CC(C)(C1)C2O
InChIInChI=1S/C21H32N2O3/c1-19(2,3)26-18(25)23-14-20(4)12-22(11-16-9-7-6-8-10-16)13-21(5,15-23)17(20)24/h6-10,17,24H,11-15H2,1-5H3
InChIKeyBUUZSYTWIFDSOJ-UHFFFAOYSA-N
XLogP3.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 3-benzyl-6-hydroxy-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769779
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769821
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 22490278) is tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2(C)CN(Cc3ccccc3)CC(C)(C1)C2O.
What is the InChIKey of tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is BUUZSYTWIFDSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-19(2,3)26-18(25)23-14-20(4)12-22(11-16-9-7-6-8-10-16)13-21(5,15-23)17(20)24/h6-10,17,24H,11-15H2,1-5H3.
What are the key properties of tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 22490278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).