9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C35H33NO3 — CID 171957485

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C35H33NO3/c37-34(39-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-27-11-8-12-28(36)22-35(38,21-27)26-19-17-25(18-20-26)24-9-2-1-3-10-24/h1-7,9-10,13-20,27-28,33,38H,8,11-12,21-23H2
InChIKeyLGCBVJWYYXFRFD-UHFFFAOYSA-N
MW515.65 g/mol
LogP7.51
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957485) has the molecular formula C35H33NO3 and a molecular weight of 515.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171957485
Molecular FormulaC35H33NO3
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C35H33NO3/c37-34(39-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-27-11-8-12-28(36)22-35(38,21-27)26-19-17-25(18-20-26)24-9-2-1-3-10-24/h1-7,9-10,13-20,27-28,33,38H,8,11-12,21-23H2
InChIKeyLGCBVJWYYXFRFD-UHFFFAOYSA-N
XLogP7.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963075
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957289
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956540
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953755
9H-fluoren-9-ylmethyl 3-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305
9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964017
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960255
9H-fluoren-9-ylmethyl 3-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957485) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LGCBVJWYYXFRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO3/c37-34(39-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-27-11-8-12-28(36)22-35(38,21-27)26-19-17-25(18-20-26)24-9-2-1-3-10-24/h1-7,9-10,13-20,27-28,33,38H,8,11-12,21-23H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).