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

C23H27NO3 — CID 171958647

IUPACbenzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1cccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H27NO3/c1-2-17-9-6-10-19(13-17)23(26)14-20-11-12-21(15-23)24(20)22(25)27-16-18-7-4-3-5-8-18/h3-10,13,20-21,26H,2,11-12,14-16H2,1H3
InChIKeyJBRXCOLHOYKCCY-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.40
Rot. Bonds4

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

benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171958647) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171958647
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namebenzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1cccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H27NO3/c1-2-17-9-6-10-19(13-17)23(26)14-20-11-12-21(15-23)24(20)22(25)27-16-18-7-4-3-5-8-18/h3-10,13,20-21,26H,2,11-12,14-16H2,1H3
InChIKeyJBRXCOLHOYKCCY-UHFFFAOYSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953745
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961217
benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956361
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171958647) is benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JBRXCOLHOYKCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-17-9-6-10-19(13-17)23(26)14-20-11-12-21(15-23)24(20)22(25)27-16-18-7-4-3-5-8-18/h3-10,13,20-21,26H,2,11-12,14-16H2,1H3.
What are the key properties of benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171958647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).