1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone

C16H22N2O2 — CID 50976391

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C16H22N2O2/c19-16(12-20-11-13-4-2-1-3-5-13)18-14-6-7-15(18)10-17-9-8-14/h1-5,14-15,17H,6-12H2/t14-,15+/m1/s1
InChIKeyDVHQXHOZODAGMN-CABCVRRESA-N
MW274.36 g/mol
LogP1.56
Rot. Bonds4

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone (PubChem CID 50976391) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
PubChem CID50976391
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C16H22N2O2/c19-16(12-20-11-13-4-2-1-3-5-13)18-14-6-7-15(18)10-17-9-8-14/h1-5,14-15,17H,6-12H2/t14-,15+/m1/s1
InChIKeyDVHQXHOZODAGMN-CABCVRRESA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-phenylmethoxy-N-pyrrolidin-3-ylacetamide
CID 119552002
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
N-(2-phenylmethoxyethyl)-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99624808
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone
CID 171689322
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 86222752
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 50975143
(3R)-3-(phenylmethoxymethyl)pyrrolidine
CID 26192483
benzyl 2-amino-2-pyrrolidin-3-ylacetate
CID 71302808
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone (CID 50976391) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone?
The InChIKey is DVHQXHOZODAGMN-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(12-20-11-13-4-2-1-3-5-13)18-14-6-7-15(18)10-17-9-8-14/h1-5,14-15,17H,6-12H2/t14-,15+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone has a molecular weight of 274.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 50976391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).