tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H28N2O2 — CID 135043490

IUPACtert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H](CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17?/m1/s1
InChIKeyJFLCCGFMLBSXBA-TZHYSIJRSA-N
MW316.44 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 135043490) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID135043490
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H](CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17?/m1/s1
InChIKeyJFLCCGFMLBSXBA-TZHYSIJRSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 11581219
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 135043490) is tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H](CN(Cc3ccccc3)C2)C1.
What is the InChIKey of tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is JFLCCGFMLBSXBA-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17?/m1/s1.
What are the key properties of tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 135043490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).