[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol

C18H28N2O — CID 166484553

IUPAC[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol
SMILESCC(C)(C)N1C[C@@H]2CC[C@H]([C@H]1CO)N2Cc1ccccc1
InChIInChI=1S/C18H28N2O/c1-18(2,3)20-12-15-9-10-16(17(20)13-21)19(15)11-14-7-5-4-6-8-14/h4-8,15-17,21H,9-13H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyAXVVOVSAEJBGLI-GVDBMIGSSA-N
MW288.43 g/mol
LogP2.49
Rot. Bonds3

About [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol

[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol (PubChem CID 166484553) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol
PubChem CID166484553
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol
SMILESCC(C)(C)N1C[C@@H]2CC[C@H]([C@H]1CO)N2Cc1ccccc1
InChIInChI=1S/C18H28N2O/c1-18(2,3)20-12-15-9-10-16(17(20)13-21)19(15)11-14-7-5-4-6-8-14/h4-8,15-17,21H,9-13H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyAXVVOVSAEJBGLI-GVDBMIGSSA-N
XLogP2.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol with MolForge

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Related Compounds

(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 164554356
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
[(1S,3S,4S,7S)-2-benzyl-7-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 166525164
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
CID 170423038
(8S)-11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
CID 170423006
[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
CID 11435445
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
(1R,8S)-11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one;methane
CID 177041971

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol?
The IUPAC name of [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol (CID 166484553) is [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol.
What is the SMILES notation for [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol?
The canonical SMILES for [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol is CC(C)(C)N1C[C@@H]2CC[C@H]([C@H]1CO)N2Cc1ccccc1.
What is the InChIKey of [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol?
The InChIKey is AXVVOVSAEJBGLI-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2,3)20-12-15-9-10-16(17(20)13-21)19(15)11-14-7-5-4-6-8-14/h4-8,15-17,21H,9-13H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol?
[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol has a molecular weight of 288.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol is sourced from PubChem (CID 166484553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).