9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C35H33NO3 — CID 171957461

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccccc1-c1ccccc1)C2
InChIInChI=1S/C35H33NO3/c37-34(39-23-32-30-18-6-4-16-28(30)29-17-5-7-19-31(29)32)36-25-13-10-14-26(36)22-35(38,21-25)33-20-9-8-15-27(33)24-11-2-1-3-12-24/h1-9,11-12,15-20,25-26,32,38H,10,13-14,21-23H2
InChIKeyRAENSZZPGJKCQQ-UHFFFAOYSA-N
MW515.65 g/mol
LogP7.51
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957461) 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-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171957461
Molecular FormulaC35H33NO3
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccccc1-c1ccccc1)C2
InChIInChI=1S/C35H33NO3/c37-34(39-23-32-30-18-6-4-16-28(30)29-17-5-7-19-31(29)32)36-25-13-10-14-26(36)22-35(38,21-25)33-20-9-8-15-27(33)24-11-2-1-3-12-24/h1-9,11-12,15-20,25-26,32,38H,10,13-14,21-23H2
InChIKeyRAENSZZPGJKCQQ-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-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
9H-fluoren-9-ylmethyl 3-[2-(dimethoxymethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963597
9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960955
9H-fluoren-9-ylmethyl 3-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
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-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954673
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051
9H-fluoren-9-ylmethyl 3-(4,5-difluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954748
9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958051

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957461) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccccc1-c1ccccc1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is RAENSZZPGJKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO3/c37-34(39-23-32-30-18-6-4-16-28(30)29-17-5-7-19-31(29)32)36-25-13-10-14-26(36)22-35(38,21-25)33-20-9-8-15-27(33)24-11-2-1-3-12-24/h1-9,11-12,15-20,25-26,32,38H,10,13-14,21-23H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-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-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).