benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H27NO4 — CID 171946985

IUPACbenzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(CCOc1ccccc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO4/c26-23(13-14-28-22-9-5-2-6-10-22)19-15-20-11-12-21(16-19)25(20)24(27)29-17-18-7-3-1-4-8-18/h1-10,19-21H,11-17H2
InChIKeyPRXFFMZLMFMKGP-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.60
Rot. Bonds7

About benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171946985) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171946985
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namebenzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(CCOc1ccccc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO4/c26-23(13-14-28-22-9-5-2-6-10-22)19-15-20-11-12-21(16-19)25(20)24(27)29-17-18-7-3-1-4-8-18/h1-10,19-21H,11-17H2
InChIKeyPRXFFMZLMFMKGP-UHFFFAOYSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171946985) is benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(CCOc1ccccc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PRXFFMZLMFMKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c26-23(13-14-28-22-9-5-2-6-10-22)19-15-20-11-12-21(16-19)25(20)24(27)29-17-18-7-3-1-4-8-18/h1-10,19-21H,11-17H2.
What are the key properties of benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171946985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).