(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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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).