(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone

C22H25NO2 — CID 931536

IUPAC(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone
SMILESCOc1ccccc1[C@@H](C(=O)c1ccccc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C22H25NO2/c1-25-20-10-6-5-9-18(20)21(22(24)17-7-3-2-4-8-17)19-15-23-13-11-16(19)12-14-23/h2-10,16,19,21H,11-15H2,1H3/t19-,21-/m1/s1
InChIKeyMQNXBEOUQSAJES-TZIWHRDSSA-N
MW335.45 g/mol
LogP4.00
Rot. Bonds5

About (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone

(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone (PubChem CID 931536) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone
PubChem CID931536
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone
SMILESCOc1ccccc1[C@@H](C(=O)c1ccccc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C22H25NO2/c1-25-20-10-6-5-9-18(20)21(22(24)17-7-3-2-4-8-17)19-15-23-13-11-16(19)12-14-23/h2-10,16,19,21H,11-15H2,1H3/t19-,21-/m1/s1
InChIKeyMQNXBEOUQSAJES-TZIWHRDSSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone?
The IUPAC name of (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone (CID 931536) is (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone.
What is the SMILES notation for (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone?
The canonical SMILES for (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone is COc1ccccc1[C@@H](C(=O)c1ccccc1)[C@@H]1CN2CCC1CC2.
What is the InChIKey of (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone?
The InChIKey is MQNXBEOUQSAJES-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-20-10-6-5-9-18(20)21(22(24)17-7-3-2-4-8-17)19-15-23-13-11-16(19)12-14-23/h2-10,16,19,21H,11-15H2,1H3/t19-,21-/m1/s1.
What are the key properties of (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone?
(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone has a molecular weight of 335.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone is sourced from PubChem (CID 931536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).