(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one

C15H19NO2 — CID 50937013

IUPAC(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
SMILESCO[C@@H]1C[C@H]2CC[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-18-14-9-12-7-8-13(14)15(17)16(12)10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyICVZVLHCEFXCIO-HZSPNIEDSA-N
MW245.32 g/mol
LogP2.21
Rot. Bonds3

About (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one

(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 50937013) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
PubChem CID50937013
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
SMILESCO[C@@H]1C[C@H]2CC[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-18-14-9-12-7-8-13(14)15(17)16(12)10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyICVZVLHCEFXCIO-HZSPNIEDSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one
CID 100971707
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
CID 131863341
(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 101036633
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one (CID 50937013) is (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one is CO[C@@H]1C[C@H]2CC[C@@H]1C(=O)N2Cc1ccccc1.
What is the InChIKey of (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one?
The InChIKey is ICVZVLHCEFXCIO-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-14-9-12-7-8-13(14)15(17)16(12)10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one?
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 245.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 50937013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).