(7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate

C22H25NO3 — CID 175622251

IUPAC(7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC2(c3ccccc3)CN3CCCCC32)cc1
InChIInChI=1S/C22H25NO3/c1-25-19-12-10-17(11-13-19)15-21(24)26-22(18-7-3-2-4-8-18)16-23-14-6-5-9-20(22)23/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3
InChIKeyLEYJQQSHGHDPQQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.54
Rot. Bonds5

About (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate

(7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate (PubChem CID 175622251) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate
PubChem CID175622251
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC2(c3ccccc3)CN3CCCCC32)cc1
InChIInChI=1S/C22H25NO3/c1-25-19-12-10-17(11-13-19)15-21(24)26-22(18-7-3-2-4-8-18)16-23-14-6-5-9-20(22)23/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3
InChIKeyLEYJQQSHGHDPQQ-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(6R,7R)-7-phenyl-1-azabicyclo[4.2.0]octan-7-yl] 2-(4-methylphenyl)acetate
CID 175622049
2-(4-methoxyphenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 54611509
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
2-(4-methoxyphenyl)-N-pyrrolidin-1-ylacetamide
CID 22146742
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992

Frequently Asked Questions

What is the IUPAC name of (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate?
The IUPAC name of (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate (CID 175622251) is (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OC2(c3ccccc3)CN3CCCCC32)cc1.
What is the InChIKey of (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate?
The InChIKey is LEYJQQSHGHDPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-25-19-12-10-17(11-13-19)15-21(24)26-22(18-7-3-2-4-8-18)16-23-14-6-5-9-20(22)23/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3.
What are the key properties of (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate?
(7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate has a molecular weight of 351.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenyl-1-azabicyclo[4.2.0]octan-7-yl) 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 175622251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).