benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H31NO4 — CID 171939428

IUPACbenzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C30H31NO4/c32-29(17-24-12-7-13-28(16-24)34-20-22-8-3-1-4-9-22)25-18-26-14-15-27(19-25)31(26)30(33)35-21-23-10-5-2-6-11-23/h1-13,16,25-27H,14-15,17-21H2
InChIKeyUWBXJCMDDHSTRE-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.96
Rot. Bonds8

About benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171939428) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171939428
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namebenzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C30H31NO4/c32-29(17-24-12-7-13-28(16-24)34-20-22-8-3-1-4-9-22)25-18-26-14-15-27(19-25)31(26)30(33)35-21-23-10-5-2-6-11-23/h1-13,16,25-27H,14-15,17-21H2
InChIKeyUWBXJCMDDHSTRE-UHFFFAOYSA-N
XLogP5.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl 3-[2-(2,3-dimethylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947919
1-(8-oxabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939430
2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171939431
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939444
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939432
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939442
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171939428) is benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(Cc1cccc(OCc2ccccc2)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UWBXJCMDDHSTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c32-29(17-24-12-7-13-28(16-24)34-20-22-8-3-1-4-9-22)25-18-26-14-15-27(19-25)31(26)30(33)35-21-23-10-5-2-6-11-23/h1-13,16,25-27H,14-15,17-21H2.
What are the key properties of benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171939428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).